4-(methylamino)pyrimidine-2-carbonitrile

• ChemBase ID: 803939
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1c(nc(nc1)C#N)NC
• Canonical SMILES: CNc1ccnc(n1)C#N
• InChI: InChI=1S/C6H6N4/c1-8-5-2-3-9-6(4-7)10-5/h2-3H,1H3,(H,8,9,10)
• InChIKey: HGSLSXDUNYZABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)pyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-(methylamino)pyrimidine-2-carbonitrile
• Synonyms: 4-(METHYLAMINO)PYRIMIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 930575-71-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7775944
• LogD (pH = 7.4): 0.7777075
• Log P: 0.77770895
• Molar Refractivity: 38.6121 cm^3
• Polarizability: 13.378543 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%