Showing Compound Card for 3,5-Diamino-2,4-dimethylpyridine (CDB005565)

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Record Information
Version1.0
Created at2020-04-27 16:33:15 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005565
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,5-Diamino-2,4-dimethylpyridine
Description3,5-Diamino-2,4-dimethylpyridine or 2,4-dimethylpyridine-3,5-diamine, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic compounds containing an amino group attached to a pyridine ring. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen atom. 3,5-Diamino-2,4-dimethylpyridine is a weakly basic compound. 3,5-Diamino-2,4-dimethylpyridine is found in marijuana smoke ( Ref:DOI ). 3,5-Diamino-2,4-dimethylpyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N3
Average Molecular Weight137.19
Monoisotopic Molecular Weight137.0953
IUPAC Name2,4-dimethylpyridine-3,5-diamine
Traditional Name2,4-dimethylpyridine-3,5-diamine
CAS Registry NumberNot Available
SMILES
CC1=NC=C(N)C(C)=C1N
InChI Identifier
InChI=1S/C7H11N3/c1-4-6(8)3-10-5(2)7(4)9/h3H,8-9H2,1-2H3
InChI KeyLEMQVTVJYPORFL-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Methylpyridine
  • Aminopyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen 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
logP0.22ALOGPS
logP-0.26ChemAxon
logS-0.63ALOGPS
pKa (Strongest Basic)7.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.93 m³·mol⁻¹ChemAxon
Polarizability15.08 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-MS3,5-Diamino-2,4-dimethylpyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 3 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 3 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,5-Diamino-2,4-dimethylpyridine, 4 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 ID13203552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22989057
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available