Showing Compound Card for 4-amino-2-propyl-Pyrimidine (CDB005994)

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Record Information
Version1.0
Created at2020-04-27 17:18:23 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005994
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-amino-2-propyl-Pyrimidine
Description4-Amino-2-propyl-pyrimidine, also known as p-propylpyrimidin-4-amine, belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 4-Amino-2-propyl-pyrimidine is a weakly basic compound. 4-amino-2-propyl-pyrimidine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N3
Average Molecular Weight137.19
Monoisotopic Molecular Weight137.0953
IUPAC Name2-propyl-3,4-dihydropyrimidin-4-imine
Traditional Name2-propyl-3H-pyrimidin-4-imine
CAS Registry NumberNot Available
SMILES
CCCC1=NC=CC(=N)N1
InChI Identifier
InChI=1S/C7H11N3/c1-2-3-7-9-5-4-6(8)10-7/h4-5H,2-3H2,1H3,(H2,8,9,10)
InChI KeyBTMCCOMLYMKBFL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentAminopyrimidines and derivatives
Alternative Parents
Substituents
  • Aminopyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.52ALOGPS
logP0.76ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.02ChemAxon
pKa (Strongest Basic)3.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.05 m³·mol⁻¹ChemAxon
Polarizability15.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14277774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18948848
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available