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

• ChemBase ID: 110674
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Cc1nc(NC#N)ncc1
• Canonical SMILES: N#CNc1nccc(n1)C
• InChI: InChI=1S/C6H6N4/c1-5-2-3-8-6(10-5)9-4-7/h2-3H,1H3,(H,8,9,10)
• InChIKey: GRLTZYDMIBVIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylpyrimidin-2-yl)amino]carbonitrile
• IUPAC Traditional name: (4-methylpyrimidin-2-yl)aminocarbonitrile
• Synonyms: 2-CYANIMINO-4-METHYLPYRIMIDINE

Database IDs

• CAS Number: 28732-65-2
• PubChem SID: 162090524
• PubChem CID: 248579

CALCULATED PROPERTIES

• Log P: 0.31318626
• Molar Refractivity: 38.4125 cm^3
• Polarizability: 13.1495 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.122837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31318524
• LogD (pH = 7.4): 0.31310815

DETAILS

MP Biomedicals - 05215900

MP Biomedicals Rare Chemical collection