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

• ChemBase ID: 117435
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NC)S
• Canonical SMILES: CNC(=O)Cc1cc(=O)[nH]c(n1)S
• InChI: InChI=1S/C7H9N3O2S/c1-8-5(11)2-4-3-6(12)10-7(13)9-4/h3H,2H2,1H3,(H,8,11)(H2,9,10,12,13)
• InChIKey: PUEFXXZLURMQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986918
• PubChem SID: 162102289
• PubChem CID: 33679572

CALCULATED PROPERTIES

• Acid pKa: 6.651335
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.572597
• LogD (pH = 7.4): -1.2179608
• Log P: -0.5451783
• Molar Refractivity: 51.1914 cm^3
• Polarizability: 18.96153 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.498

Product Information

• Purity: 95+%