2-(2-{[(3-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 117431
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1cc(OC)ccc1)CC(=O)O
• Canonical SMILES: COc1cccc(c1)CSc1nc(C)c(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C15H16N2O4S/c1-9-12(7-13(18)19)14(20)17-15(16-9)22-8-10-4-3-5-11(6-10)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: LFZNRTVWUUJJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-{[(3-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• Synonyms: {2-[(3-methoxybenzyl)thio]-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD11986914
• PubChem SID: 162090830
• PubChem CID: 33679554

CALCULATED PROPERTIES

• Polarizability: 32.188538 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8521843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39798534
• LogD (pH = 7.4): -1.1879376
• Log P: 2.0498106
• Molar Refractivity: 84.8366 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.021

Product Information

• Purity: 95+%