2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 117430
• Molecular Formular: C14H13FN2O3S
• Molecular Mass: 308.3280232
• Monoisotopic Mass: 308.06309151
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1ccc(F)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)SCc1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O3S/c1-8-11(6-12(18)19)13(20)17-14(16-8)21-7-9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: KOZJCMTYQWBIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• Synonyms: {2-[(4-fluorobenzyl)thio]-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD11986913
• PubChem SID: 162102676
• PubChem CID: 32808566

CALCULATED PROPERTIES

• Acid pKa: 3.8505073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6967456
• LogD (pH = 7.4): -0.8884625
• Log P: 2.350184
• Molar Refractivity: 78.5898 cm^3
• Polarizability: 29.38136 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.181

Product Information

• Purity: 95+%