4,5-dihydroxy-1,3-dimethylimidazolidin-2-one

• ChemBase ID: 120374
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C1(=O)N(C(C(N1C)O)O)C
• Canonical SMILES: OC1C(O)N(C(=O)N1C)C
• InChI: InChI=1S/C5H10N2O3/c1-6-3(8)4(9)7(2)5(6)10/h3-4,8-9H,1-2H3
• InChIKey: LGJMYGMNWHYGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one
• IUPAC Traditional name: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one
• Synonyms: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one

Database IDs

• PubChem SID: 162214727
• PubChem CID: 73539

CALCULATED PROPERTIES

• Acid pKa: 11.804421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3691026
• LogD (pH = 7.4): -1.3691195
• Log P: -1.3691025
• Molar Refractivity: 32.8202 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true