Showing Compound Card for 4-(Methylamino)pyrimidine (CDB005970)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-04-27 17:15:54 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005970
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-(Methylamino)pyrimidine
Description4-(Methylamino)pyrimidine belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Pyridine is a six-membered aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 4-(Methylamino)pyrimidine is a strongly basic compound (based on its pka). 4-(Methylamino)pyrimidine 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 NameN-(3,4-dihydropyrimidin-4-ylidene)methanamine
Traditional NameN-(3H-pyrimidin-4-ylidene)methanamine
CAS Registry Number22632-10-6
SMILES
CN=C1NC=NC=C1
InChI Identifier
InChI=1S/C5H7N3/c1-6-5-2-3-7-4-8-5/h2-4H,1H3,(H,6,7,8)
InChI KeyVERCQLOBLOLFMW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP0.13ALOGPS
logP-0.21ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)3.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.75 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.81 m³·mol⁻¹ChemAxon
Polarizability11.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID453551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519971
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available