N-benzyl-2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)acetamide

• ChemBase ID: 117437
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1ccccc1)S
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)S)NCc1ccccc1
• InChI: InChI=1S/C13H13N3O2S/c17-11(14-8-9-4-2-1-3-5-9)6-10-7-12(18)16-13(19)15-10/h1-5,7H,6,8H2,(H,14,17)(H2,15,16,18,19)
• InChIKey: CIQCRFANJFLWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(6-oxo-2-sulfanyl-1,6-dihydropyrimidin-4-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(6-oxo-2-sulfanyl-1H-pyrimidin-4-yl)acetamide
• Synonyms: N-benzyl-2-(2-mercapto-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide

Database IDs

• MDL Number: MFCD11986919
• PubChem SID: 162102258
• PubChem CID: 33679579

CALCULATED PROPERTIES

• Acid pKa: 6.644897
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1514813
• LogD (pH = 7.4): 0.5029031
• Log P: 1.1792948
• Molar Refractivity: 75.804 cm^3
• Polarizability: 28.488676 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.29

Product Information

• Purity: 95+%