5-aminopyrimidine-2-carbaldehyde

• ChemBase ID: 803766
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: c1(cnc(nc1)C=O)N
• Canonical SMILES: O=Cc1ncc(cn1)N
• InChI: InChI=1S/C5H5N3O/c6-4-1-7-5(3-9)8-2-4/h1-3H,6H2
• InChIKey: DYZYHTDWMAYVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-aminopyrimidine-2-carbaldehyde
• Synonyms: 5-AMINOPYRIMIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05548275
• LogD (pH = 7.4): 0.0554883
• Log P: 0.05548837
• Molar Refractivity: 33.6544 cm^3
• Polarizability: 11.634258 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%