Showing Compound Card for 4-Amino-5-methylpyrimidine (CDB005972)

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Record Information
Version1.0
Created at2020-04-27 17:16:06 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005972
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Amino-5-methylpyrimidine
Description4-Amino-5-methylpyrimidine 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 six-membered aromatic heterocycle which consists of four carbon atoms and two nitrogen atoms at position 1 and 3. 4-amino-5-methylpyridine is a strongly basic compound (based on its pka). 4-Amino-5-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC5H7N3
Average Molecular Weight109.13
Monoisotopic Molecular Weight109.064
IUPAC Name5-methyl-3,4-dihydropyrimidin-4-imine
Traditional Name5-methyl-3H-pyrimidin-4-imine
CAS Registry Number22433-68-7
SMILES
CC1=CN=CNC1=N
InChI Identifier
InChI=1S/C5H7N3/c1-4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)
InChI KeyXSCYITPLDKUZJB-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
logP-0.33ALOGPS
logP-0.038ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)3.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.69 m³·mol⁻¹ChemAxon
Polarizability11.03 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 ID10302359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21719209
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available