2-amino-4-methylpyrimidine-5-carbonitrile

• ChemBase ID: 67047
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1(nc(c(cn1)C#N)C)N
• Canonical SMILES: N#Cc1cnc(nc1C)N
• InChI: InChI=1S/C6H6N4/c1-4-5(2-7)3-9-6(8)10-4/h3H,1H3,(H2,8,9,10)
• InChIKey: UAMNOSOUFLKQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-methylpyrimidine-5-carbonitrile
• Synonyms: 2-Amino-4-methylpyrimidine-5-carbonitrile

Database IDs

• CAS Number: 17321-97-0
• MDL Number: MFCD09833141
• PubChem SID: 162032783
• PubChem CID: 23552177

CALCULATED PROPERTIES

• Acid pKa: 16.306412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1129477
• LogD (pH = 7.4): -0.11293824
• Log P: -0.11293812
• Molar Refractivity: 37.6818 cm^3
• Polarizability: 13.298838 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%