Showing metabocard for terbuthylazine (BMDB0063618)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:55 UTC
Update Date2020-06-04 20:40:39 UTC
BMDB IDBMDB0063618
Secondary Accession Numbers
  • BMDB63618
Metabolite Identification
Common Nameterbuthylazine
Descriptionterbutylazine belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Based on a literature review a small amount of articles have been published on terbutylazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TerbuthylazineChEBI
TerbutylethylazineChEBI
Click 500 SCMeSH
TerbythylazineMeSH
TerbutylazineMeSH
GardoprimMeSH
Chemical FormulaC9H16ClN5
Average Molecular Weight229.71
Monoisotopic Molecular Weight229.1094232
IUPAC NameN-tert-butyl-4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-amine
Traditional Nameterbuthylazine
CAS Registry Number5915-41-3
SMILES
CCN=C1NC(NC(C)(C)C)=NC(Cl)=N1
InChI Identifier
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
InChI KeyFZXISNSWEXTPMF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct ParentAminotriazines
Alternative Parents
Substituents
  • Amino-1,3,5-triazine
  • Chloro-s-triazine
  • Halo-s-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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
logP2.02ALOGPS
logP1.65ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.28 m³·mol⁻¹ChemAxon
Polarizability24.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0258829
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20848
KEGG Compound IDC18810
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerbuthylazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30263
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available