Showing Compound Card for 4-dimethylaminopyrimidine (CDB005975)

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Record Information
Version1.0
Created at2020-04-27 17:16:25 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005975
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-dimethylaminopyrimidine
Description4-Dimethylaminopyrimidine, also known as N,N-dimethylpyrimidin-4-amine, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N,N-Dimethylpyrimidin-4-amine is a very strong basic compound (based on its pKa). N,N-dimethylpyrimidin-4-amine 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 FormulaC6H9N3
Average Molecular Weight123.16
Monoisotopic Molecular Weight123.0796
IUPAC NameN,N-dimethylpyrimidin-4-amine
Traditional NameN,N-dimethylpyrimidin-4-amine
CAS Registry Number31401-45-3
SMILES
CN(C)C1=NC=NC=C1
InChI Identifier
InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3
InChI KeyMSXIOWULDXZJLX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • 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
logP1.01ALOGPS
logP0.75ChemAxon
logS0.43ALOGPS
pKa (Strongest Basic)5.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.46 m³·mol⁻¹ChemAxon
Polarizability13.05 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound579196
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available