4-amino-2-methylpyrimidine-5-carbaldehyde

• ChemBase ID: 275064
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: n1c(c(cnc1C)C=O)N
• Canonical SMILES: O=Cc1cnc(nc1N)C
• InChI: InChI=1S/C6H7N3O/c1-4-8-2-5(3-10)6(7)9-4/h2-3H,1H3,(H2,7,8,9)
• InChIKey: NOHYIPRJOCCNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73-68-7
• MDL Number: MFCD09864101
• PubChem SID: 164330974
• PubChem CID: 12904726

CALCULATED PROPERTIES

• Acid pKa: 19.03764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46118242
• LogD (pH = 7.4): 0.7527565
• Log P: 0.75815016
• Molar Refractivity: 38.9446 cm^3
• Polarizability: 13.375452 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%; 98%