Showing Compound Card for 2-(N-ethylamino)pyrimidine (CDB005515)

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Record Information
Version1.0
Created at2020-04-27 16:28:17 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005515
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(N-ethylamino)pyrimidine
Description2-(N-ethyl)aminopyrimidine or N-ethylpyrimidin-2-amine, 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. Pyrimidines are compounds containing a pyrimidine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms. 2-(N-ethyl)aminopyrimidine is a basic compound (based on its pKa ). 2-(N-ethyl)aminopyrimidine 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-(1,2-dihydropyrimidin-2-ylidene)ethan-1-amine
Traditional NameN-(1H-pyrimidin-2-ylidene)ethanamine
CAS Registry Number66131-70-2
SMILES
CCN=C1NC=CC=N1
InChI Identifier
InChI=1S/C6H9N3/c1-2-7-6-8-4-3-5-9-6/h3-5H,2H2,1H3,(H,7,8,9)
InChI KeyICFWLGYCUXWLGI-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
  • Hydrocarbon derivative
  • 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
logP0.53ALOGPS
logP0.12ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.61ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.75 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.98 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(N-ethylamino)pyrimidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
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 ID10192439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12692691
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available