4,6-diaminopyrimidine-5-carbaldehyde

• ChemBase ID: 804320
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1(c(ncnc1N)N)C=O
• Canonical SMILES: O=Cc1c(N)ncnc1N
• InChI: InChI=1S/C5H6N4O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H4,6,7,8,9)
• InChIKey: ACGOYQVBNIIMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-diaminopyrimidine-5-carbaldehyde
• Synonyms: 4,6-DIAMINOPYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 109831-68-7

CALCULATED PROPERTIES

• Acid pKa: 18.734415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4844322
• LogD (pH = 7.4): 0.53046197
• Log P: 0.59330094
• Molar Refractivity: 39.3341 cm^3
• Polarizability: 12.786503 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%