2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid

• ChemBase ID: 37892
• Molecular Formular: C14H11F3N2O2S
• Molecular Mass: 328.3095496
• Monoisotopic Mass: 328.04933326
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1ccccc1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(cc(n1)c1ccccc1)C(F)(F)F)C
• InChI: InChI=1S/C14H11F3N2O2S/c1-8(12(20)21)22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-8H,1H3,(H,20,21)
• InChIKey: WUJPUDGNAYCPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoic acid
• Synonyms: 2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid

Database IDs

• MDL Number: MFCD02736962
• PubChem SID: 161001199
• PubChem CID: 3145614

CALCULATED PROPERTIES

• Acid pKa: 3.7910225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.677645
• LogD (pH = 7.4): 1.1222531
• Log P: 4.388927
• Molar Refractivity: 76.5192 cm^3
• Polarizability: 29.684711 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false