1-(4-fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

• ChemBase ID: 53752
• Molecular Formular: C13H11FN2OS
• Molecular Mass: 262.3026432
• Monoisotopic Mass: 262.0576122
• SMILES: c1(nc(CC(=O)c2ccc(cc2)F)ccn1)SC
• Canonical SMILES: CSc1nccc(n1)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
• InChIKey: PQFVLCBGDSDMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethanone
• Synonyms: 1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one

Database IDs

• CAS Number: 217661-99-9
• MDL Number: MFCD18157689
• PubChem SID: 162058515
• PubChem CID: 11747416

CALCULATED PROPERTIES

• Acid pKa: 10.385531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.27726
• LogD (pH = 7.4): 3.2768283
• Log P: 3.2772782
• Molar Refractivity: 70.3963 cm^3
• Polarizability: 26.45499 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%