Showing Compound Card for 2-(Aminomethyl)pyrimidine (CDB005488)

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Record Information
Version1.0
Created at2020-04-27 16:25:36 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005488
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(Aminomethyl)pyrimidine
Description2-(Aminomethyl)pyrimidine also known as 2-Pyrimidinemethanamine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 2-(Aminomethyl)pyrimidine is one of several isomers of aminomethylpyrimidine wherein the aminomethyl group is located at different positions around the pyrmidine ring. 2-(Aminomethyl)pyrimidine is an aromatic heterocyclic compound found in cannabis smoke. 2-(Aminomethyl)pyrimidine is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC5H7N3
Average Molecular Weight109.13
Monoisotopic Molecular Weight109.064
IUPAC Name(pyrimidin-2-yl)methanamine
Traditional Namepyrimidin-2-ylmethanamine
CAS Registry Number75985-45-4
SMILES
NCC1=NC=CC=N1
InChI Identifier
InChI=1S/C5H7N3/c6-4-5-7-2-1-3-8-5/h1-3H,4,6H2
InChI KeyROSKZJGILXBSFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic 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
logP-0.75ALOGPS
logP-0.35ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)7.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.71 m³·mol⁻¹ChemAxon
Polarizability11.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Aminomethyl)pyrimidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Aminomethyl)pyrimidine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID3847231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4658047
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available