5,6-dihydropyrimidine-2,4-diol

• ChemBase ID: 107505
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: OC1=NC(=NCC1)O
• Canonical SMILES: OC1=NC(=NCC1)O
• InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
• InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydropyrimidine-2,4-diol
• IUPAC Traditional name: hydrouracil
• Synonyms: 5,6-DIHYDRO-2,4-DIHYDROXYPYRIMIDINE

Database IDs

• PubChem SID: 162106054
• PubChem CID: 649

CALCULATED PROPERTIES

• Acid pKa: 6.328009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.034823474
• LogD (pH = 7.4): -1.0879624
• Log P: 0.0401972
• Molar Refractivity: 26.7889 cm^3
• Polarizability: 9.84474 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204007

MP Biomedicals Rare Chemical collection