3-Pyridinecarboxylic acid, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-6-(trifluoromethyl)-, methyl ester, sodium salt (1:1) (CHEM010232)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:18:54 UTC
Update Date2016-11-09 01:14:09 UTC
Accession NumberCHEM010232
Identification
Common Name3-Pyridinecarboxylic acid, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-6-(trifluoromethyl)-, methyl ester, sodium salt (1:1)
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Flupyrsulphuron methyl sodiumGenerator
Sodium N-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine-2-sulfonamido]methanecarboximidic acidGenerator
Sodium N-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine-2-sulphonamido]methanecarboximidateGenerator
Sodium N-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine-2-sulphonamido]methanecarboximidic acidGenerator
Chemical FormulaC15H13F3N5NaO7S
Average Molecular Mass487.340 g/mol
Monoisotopic Mass487.039 g/mol
CAS Registry Number144740-54-5
IUPAC Namesodium N-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine-2-sulfonamido]methanecarboximidate
Traditional Namesodium N-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine-2-sulfonamido]methanecarboximidate
SMILES[Na+].COC(=O)C1=C(N=C(C=C1)C(F)(F)F)S(=O)(=O)NC([O-])=NC1=NC(OC)=CC(OC)=N1
InChI IdentifierInChI=1S/C15H14F3N5O7S.Na/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;/h4-6H,1-3H3,(H2,20,21,22,23,25);/q;+1/p-1
InChI KeyJKPSVOHVUGMYGH-UHFFFAOYSA-M
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
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Alkyl aryl ether
  • Pyridine
  • Pyrimidine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Methyl ester
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Organic 1,3-dipolar compound
  • Carbene-type 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Azacycle
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic metal halide
  • Organic zwitterion
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic sodium salt
  • Carbonyl group
  • Alkyl halide
  • Organic salt
  • 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 Solubility0.042 g/LALOGPS
logP2.69ALOGPS
logP3.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)0.76ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area165.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.17 m³·mol⁻¹ChemAxon
Polarizability38.19 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pdr-0957600000-1d1767666303301bdc36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0791000000-0073c84b2b4e5cc4e5f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0900000000-039d6a2e476a540373e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0100900000-f0c46c69fdcb643f6d64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08gi-6695200000-93a9da1567b763250b3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9540000000-f772cb07b186ce910c95Spectrum
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 ID15764724
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available