diaminopyrimidine-2,4-diol

• ChemBase ID: 67389
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: c1(nc(c(c(n1)N)N)O)O
• Canonical SMILES: Oc1nc(N)c(c(n1)O)N
• InChI: InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
• InChIKey: BBTNLADSUVOPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diaminopyrimidine-2,4-diol
• IUPAC Traditional name: diaminopyrimidine-2,4-diol
• Synonyms: 5,6-Diamino-2,4-dihydroxypyrimidine; 5,6-Diaminopyrimidine-2,4-diol

Database IDs

• CAS Number: 3240-72-0
• MDL Number: MFCD00016632
• PubChem SID: 162033124
• PubChem CID: 76726

CALCULATED PROPERTIES

• Acid pKa: 13.194001
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.347552
• LogD (pH = 7.4): -0.3475468
• Log P: -0.347546
• Molar Refractivity: 36.6579 cm^3
• Polarizability: 12.206718 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%