[(pyrimidin-2-yl)amino]carbonitrile

• ChemBase ID: 59065
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: C(#N)Nc1ncccn1
• Canonical SMILES: N#CNc1ncccn1
• InChI: InChI=1S/C5H4N4/c6-4-9-5-7-2-1-3-8-5/h1-3H,(H,7,8,9)
• InChIKey: DRYYOLGDWVJUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyrimidin-2-yl)amino]carbonitrile
• IUPAC Traditional name: pyrimidin-2-ylaminocarbonitrile
• Synonyms: Pyrimidin-2-ylcyanamide

Database IDs

• MDL Number: MFCD09439015
• PubChem SID: 162063828
• PubChem CID: 13033259

CALCULATED PROPERTIES

• Acid pKa: 11.091716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18181504
• LogD (pH = 7.4): 0.1817322
• Log P: 0.1818161
• Molar Refractivity: 33.821 cm^3
• Polarizability: 11.395926 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false