| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:32:57 UTC |
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| Updated at | 2021-01-22 17:44:17 UTC |
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| CannabisDB ID | CDB005562 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-Propylpyrimidine |
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| Description | 2-Propylpyrimidine is a heterocycle that consists of a pyrimidine ring substituted with a propyl group and belongs to the class of organic compounds known as alkylpyrimidines. Propylpyrimidines are organic compounds containing a pyrimidine ring substituted at one or more positions by a propyl group. Pyrimidine is a six-membered aromatic heterocycle which consists of four carbon atoms and two nitrogen atoms on positions 1 and 3. The chemical properties of propylpyrimidines resemble those of pyrimidine, although the presence of the propyl groups may hinder some of the more straightforward reactions. 2-Propylpyrimidine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C7H10N2 |
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| Average Molecular Weight | 122.17 |
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| Monoisotopic Molecular Weight | 122.0844 |
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| IUPAC Name | 2-propylpyrimidine |
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| Traditional Name | 2-propylpyrimidine |
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| CAS Registry Number | 61349-71-1 |
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| SMILES | CCCC1=NC=CC=N1 |
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| InChI Identifier | InChI=1S/C7H10N2/c1-2-4-7-8-5-3-6-9-7/h3,5-6H,2,4H2,1H3 |
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| InChI Key | YVHDMQRVTVCDAS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. Pyrimidines and pyrimidine derivatives are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Pyrimidines and pyrimidine derivatives |
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| Alternative Parents | |
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| Substituents | - Pyrimidine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 10696196 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 12343987 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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