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

• ChemBase ID: 117436
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NC1CC1)S
• Canonical SMILES: O=C(Cc1nc(S)[nH]c(=O)c1)NC1CC1
• InChI: InChI=1S/C9H11N3O2S/c13-7(10-5-1-2-5)3-6-4-8(14)12-9(15)11-6/h4-5H,1-3H2,(H,10,13)(H2,11,12,14,15)
• InChIKey: PSDMDIUBXQPTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653145
• PubChem SID: 162102257
• PubChem CID: 33679575

CALCULATED PROPERTIES

• Acid pKa: 6.6673455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.10607446
• LogD (pH = 7.4): -0.74338895
• Log P: -0.07961373
• Molar Refractivity: 58.4026 cm^3
• Polarizability: 21.903593 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.155

Product Information

• Purity: 95+%