2-aminopyrimidine-4-carbaldehyde

• ChemBase ID: 797027
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: c1c(nc(nc1)N)C=O
• Canonical SMILES: O=Cc1ccnc(n1)N
• InChI: InChI=1S/C5H5N3O/c6-5-7-2-1-4(3-9)8-5/h1-3H,(H2,6,7,8)
• InChIKey: JFGUYYUCZSRMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-aminopyrimidine-4-carbaldehyde
• Synonyms: 2-AMinopyriMidine-4-carbaldehyde

Database IDs

• CAS Number: 165807-06-7

CALCULATED PROPERTIES

• Acid pKa: 16.128311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2864338
• LogD (pH = 7.4): 0.28663838
• Log P: 0.28664097
• Molar Refractivity: 33.5675 cm^3
• Polarizability: 11.629576 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%