({5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-yl}sulfanyl)formic acid

• ChemBase ID: 180476
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: C(=O)(O)Sc1nc(c(c(n1)C)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc(nc1C)SC(=O)O
• InChI: InChI=1S/C15H16N2O3S/c1-9-13(8-11-4-6-12(20-3)7-5-11)10(2)17-14(16-9)21-15(18)19/h4-7H,8H2,1-3H3,(H,18,19)
• InChIKey: MNIMBDLLKJJFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-yl}sulfanyl)formic acid
• IUPAC Traditional name: ({5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-yl}sulfanyl)formic acid
• Synonyms: 4-Methoxybenzyl-S-(4,6-dimethylpyrimidine-2-yl)thiocarbonate

Database IDs

• CAS Number: 41840-29-3
• PubChem SID: 164236386
• PubChem CID: 66545395

CALCULATED PROPERTIES

• Acid pKa: 6.7150116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4546905
• LogD (pH = 7.4): 2.7146714
• Log P: 3.4805973
• Molar Refractivity: 82.4819 cm^3
• Polarizability: 31.41265 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true