(4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide (CHEM045599)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:29:18 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045599
Identification
Common Name(4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
TrifloxysulphuronGenerator
N-((4,6-Dimethoxy-2-pyrimidinyl)carbamoyl)-3-(2,2,2-trifluoroethoy)pyridin-2-sulfonamide sodium saltMeSH
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl}carbamimidateGenerator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulphonyl}carbamimidateGenerator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulphonyl}carbamimidic acidGenerator
Chemical FormulaC14H14F3N5O6S
Average Molecular Mass437.350 g/mol
Monoisotopic Mass437.062 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[({[(4,6-dimethoxypyrimidin-2-yl)azanidyl]carbonyl}amino)sulfonyl]-3-(2,2,2-trifluoroethoxy)pyridin-1-ium
Traditional Name2-({[(4,6-dimethoxypyrimidin-2-yl)azanidyl]carbonyl}aminosulfonyl)-3-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCOC1=CC(OC)=NC([N-]C(=O)NS(=O)(=O)C2=C(OCC(F)(F)F)C=CC=[NH+]2)=N1
InChI IdentifierInChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)
InChI KeyAIMMSOZBPYFASU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentPyrimidinyl-2-sulfonylureas
Alternative Parents
Substituents
  • Pyrimidinyl-2-sulfonylurea
  • Pyridine-2-sulfonamide
  • Alkyl aryl ether
  • Pyridine
  • Pyrimidine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Carbonic acid derivative
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.095 g/LALOGPS
logP0.49ALOGPS
logP2.28ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area140.08 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90.76 m³·mol⁻¹ChemAxon
Polarizability36.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-2790100000-2699379798300292bf4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-e8860472f8b2b90bf39bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-3910000000-6184a41febc1af07a1efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fbi-1910300000-781fefb81b40bead3d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9250000000-16d7e10cb12dc8fc5151Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9330000000-19c5ff49aa2f8437ac86Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9955886
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available