2-cyano-N-(pyrimidin-2-yl)acetamide

• ChemBase ID: 245119
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: N(c1ncccn1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ncccn1
• InChI: InChI=1S/C7H6N4O/c8-3-2-6(12)11-7-9-4-1-5-10-7/h1,4-5H,2H2,(H,9,10,11,12)
• InChIKey: ZQQDHDUYVWOSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(pyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(pyrimidin-2-yl)acetamide
• Synonyms: 2-cyano-N-(pyrimidin-2-yl)acetamide

Database IDs

• MDL Number: MFCD03388118
• PubChem SID: 164301029
• PubChem CID: 4577017

CALCULATED PROPERTIES

• Acid pKa: 8.893374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.083766475
• LogD (pH = 7.4): -0.097302265
• Log P: -0.08359084
• Molar Refractivity: 42.8547 cm^3
• Polarizability: 15.179694 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.503

Product Information

• Purity: 95%