4-Methoxy-2-(methylthio)-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

• Catalog: OFC1186404896
• CAS: 1186404-89-6
• Category: Fluorinated Pyrimidines
• Synonyms: 4-methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)-5-pyrimidinecarboxylic acid
• MDL Number: MFCD12827810

• IUPAC Name: 4-methoxy-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
• InChI: InChI=1S/C8H7F3N2O3S/c1-16-5-3(6(14)15)4(8(9,10)11)12-7(13-5)17-2/h1-2H3,(H,14,15)
• InChI Key: VCTUUTHJXNTUKY-UHFFFAOYSA-N
• Isomeric SMILES: COC1=NC(=NC(=C1C(=O)O)C(F)(F)F)SC

• Molecular Formula: C8H7F3N2O3S
• Molecular Weight: 268.21
• Melting Point: 158-159 °C

• XLogP3-AA: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 268.01294775 g/mol
• Monoisotopic Mass: 268.01294775 g/mol
• Topological Polar Surface Area: 97.6Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290