[(5-acetyl-4-methylpyrimidin-2-yl)amino]carbonitrile

• ChemBase ID: 61164
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(c(nc(NC#N)nc1)C)C(=O)C
• Canonical SMILES: N#CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C8H8N4O/c1-5-7(6(2)13)3-10-8(12-5)11-4-9/h3H,1-2H3,(H,10,11,12)
• InChIKey: LMKIIRULHUHYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-acetyl-4-methylpyrimidin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (5-acetyl-4-methylpyrimidin-2-yl)aminocarbonitrile
• Synonyms: (5-Acetyl-4-methylpyrimidin-2-yl)cyanamide

Database IDs

• MDL Number: MFCD19103636
• PubChem SID: 162026905
• PubChem CID: 13631951

CALCULATED PROPERTIES

• Acid pKa: 10.976313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12916759
• LogD (pH = 7.4): -0.12927566
• Log P: -0.12916622
• Molar Refractivity: 48.8153 cm^3
• Polarizability: 16.918898 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false