4-amino-6-methylpyrimidine-5-carbonitrile

• ChemBase ID: 816301
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1(c(ncnc1C)N)C#N
• Canonical SMILES: N#Cc1c(C)ncnc1N
• InChI: InChI=1S/C6H6N4/c1-4-5(2-7)6(8)10-3-9-4/h3H,1H3,(H2,8,9,10)
• InChIKey: HFTQOHMFCTUMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-methylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 76574-44-2

CALCULATED PROPERTIES

• Acid pKa: 18.562044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19822516
• LogD (pH = 7.4): -0.1972787
• Log P: -0.19726661
• Molar Refractivity: 38.0493 cm^3
• Polarizability: 13.296365 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%