4-amino-6-methoxypyrimidine-5-carbaldehyde

• ChemBase ID: 285738
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(ncnc1OC)N)C=O
• Canonical SMILES: COc1ncnc(c1C=O)N
• InChI: InChI=1S/C6H7N3O2/c1-11-6-4(2-10)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)
• InChIKey: MHIWGEBSPSJHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-6-methoxypyrimidine-5-carbaldehyde
• Synonyms: 4-amino-6-methoxypyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD21602620
• PubChem SID: 180671269
• PubChem CID: 71695332

CALCULATED PROPERTIES

• Acid pKa: 18.206535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5943221
• LogD (pH = 7.4): 0.6142948
• Log P: 0.61455566
• Molar Refractivity: 41.0969 cm^3
• Polarizability: 14.18289 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%