Showing Compound Card for 2-Amino-4,6-dimethylpyrimidine (CDB005700)

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Record Information
Version1.0
Created at2020-04-27 16:46:56 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005700
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Amino-4,6-dimethylpyrimidine
Description2-Amino-4,6-Dimethylpyrimidine, also known as 2-ADMP or 2-amino-4,6-dimethyl pyrimidine, is an alkylaminopyrimidine. It 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. 2-Amino-4,6-Diemthylpyrimidine is one of several structural isomers of dimethylaminopyrimidine wherein two methyl and one amino groups are substituted at different positions of the pyrimidine ring. 2-Amino-4,6-Dimethylpyrimidine exists as a white-yellow powder and is generally very water soluble. It is a known environmental breakdown product of the fungicide known as pyrimethanil and has been shown to have some moderate toxicity in mammals. Pyrimethanil is an anilinopyrimidine fungicide that inhibits the secretion of hydrolytic enzymes by the fungi that are needed during the infection process. Aminodimethylpyrimidines are found in cannabis smoke. 2-Amino-4,6-Diemthylpyrimidine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-amino-4,6-Dimethyl pyrimidineMeSH
2-ADMPMeSH
Chemical FormulaC6H9N3
Average Molecular Weight123.16
Monoisotopic Molecular Weight123.0796
IUPAC Name4,6-dimethyl-1,2-dihydropyrimidin-2-imine
Traditional Name4,6-dimethyl-1H-pyrimidin-2-imine
CAS Registry Number767-15-7
SMILES
CC1=CC(C)=NC(=N)N1
InChI Identifier
InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
InChI KeyIDQNBVFPZMCDDN-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
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen 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
logP0.23ALOGPS
logP0.0018ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)3.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.05 m³·mol⁻¹ChemAxon
Polarizability13.33 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-Amino-4,6-dimethylpyrimidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Amino-4,6-dimethylpyrimidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Amino-4,6-dimethylpyrimidine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-5ffb9bdecade27dc08892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-34e9a04bd9d21a79e9e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9500000000-71f52f7a3c3945d8f5542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e3217c443de3e684d942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-3a256da80c8f3d38c3632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-8cb2278413f68f0f39c92016-08-03View 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13021
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available