4,6-diaminopyrimidine-5-carbonitrile

• ChemBase ID: 807615
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c1(c(ncnc1N)N)C#N
• Canonical SMILES: N#Cc1c(N)ncnc1N
• InChI: InChI=1S/C5H5N5/c6-1-3-4(7)9-2-10-5(3)8/h2H,(H4,7,8,9,10)
• InChIKey: BTVHLEVGNAQTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-diaminopyrimidine-5-carbonitrile
• Synonyms: 4,6-DIAMINOPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 109831-70-1

CALCULATED PROPERTIES

• Acid pKa: 18.33146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5791276
• LogD (pH = 7.4): -0.56331074
• Log P: -0.5631052
• Molar Refractivity: 38.4717 cm^3
• Polarizability: 12.701845 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%