2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 258479
• Molecular Formular: C13H11FN2O2S
• Molecular Mass: 278.3020432
• Monoisotopic Mass: 278.05252682
• SMILES: n1c(c(c(nc1c1ccc(cc1)F)C)C(=O)O)SC
• Canonical SMILES: CSc1nc(nc(c1C(=O)O)C)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O2S/c1-7-10(13(17)18)12(19-2)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,17,18)
• InChIKey: IQXVFZACALMJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(4-fluorophenyl)-4-methyl-6-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09045855
• PubChem SID: 164314389
• PubChem CID: 16773499

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6385512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7008481
• LogD (pH = 7.4): 0.2182816
• Log P: 3.4478586
• Molar Refractivity: 83.2699 cm^3
• Polarizability: 27.506147 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%