2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde

• ChemBase ID: 16682
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: c1(c(nc(nc1O)N)N)C=O
• Canonical SMILES: O=Cc1c(N)nc(nc1O)N
• InChI: InChI=1S/C5H6N4O2/c6-3-2(1-10)4(11)9-5(7)8-3/h1H,(H5,6,7,8,9,11)
• InChIKey: UARQZTIUTBJHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde
• Synonyms: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde; 2,4-Diamino-6-hydroxy-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 88075-70-1
• MDL Number: MFCD03181315
• PubChem SID: 160979989
• PubChem CID: 3150926

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9677987
• LogD (pH = 7.4): 0.96848553
• Log P: 0.96852165
• Molar Refractivity: 41.261 cm^3
• Polarizability: 13.474567 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.300545
• H Acceptors: 6
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false