Showing metabocard for terbumeton (BMDB0063617)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:50 UTC
Update Date2020-06-04 20:40:52 UTC
BMDB IDBMDB0063617
Secondary Accession Numbers
  • BMDB63617
Metabolite Identification
Common Nameterbumeton
Descriptionterbumeton belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. terbumeton is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Tert-butylamino)-4-(ethylamino)-6-methoxy-S--triazineChEBI
N-(1,1-Dimethylethyl)-n'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamineChEBI
N(2)-Tert-butyl-N(4)-ethyl-6-methoxy-1,3,5-triazine-2,4-diamineChEBI
TerbuthylonChEBI
2-Amino-4-tert-butylamino-ethyl-6-methoxy-1,3,5-triazine-2,4-diamineMeSH
TerbumetonMeSH
Chemical FormulaC10H19N5O
Average Molecular Weight225.296
Monoisotopic Molecular Weight225.158960252
IUPAC NameN-tert-butyl-4-(ethylimino)-6-methoxy-1,4-dihydro-1,3,5-triazin-2-amine
Traditional NameN-tert-butyl-4-(ethylimino)-6-methoxy-1H-1,3,5-triazin-2-amine
CAS Registry Number33693-04-8
SMILES
CCN=C1N=C(NC(C)(C)C)NC(OC)=N1
InChI Identifier
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
InChI KeyBCQMBFHBDZVHKU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct Parent1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • N-aliphatic s-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Ether
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • 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
logP1.03ALOGPS
logP1.04ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.46 m³·mol⁻¹ChemAxon
Polarizability25.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0790000000-5d9760bd320374d70f52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0910000000-056962527298cb769be5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-6900000000-a7cac2103a0258613a48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1930000000-05537b731916cc9c2180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9640000000-6cf64bb2d400fac31268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-cb15d95c4c5e8ce15707View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18768
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36584
PDB IDNot Available
ChEBI ID81947
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available