Showing Compound Card for 2-Dimethylaminopyrimidine (CDB005516)

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Record Information
Version1.0
Created at2020-04-27 16:28:23 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005516
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Dimethylaminopyrimidine
Description2-Dimethylaminopyrimidine also known as N,N-dimethylpyrimidin-2-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. 2-Dimethylaminopyrimidine also 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.  2-Dimethylaminopyrimidine 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-2-amine
Traditional NameN,N-dimethylpyrimidin-2-amine
CAS Registry NumberNot Available
SMILES
CN(C)C1=NC=CC=N1
InChI Identifier
InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3
InChI KeyOUMGIYIBWRLOAF-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen 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
logP1.27ALOGPS
logP0.84ChemAxon
logS0.45ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.1 m³·mol⁻¹ChemAxon
Polarizability13.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
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 ID455090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521717
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available