(4R)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 3574
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: O[C@H]1NC(=O)NC=C1
• Canonical SMILES: O[C@H]1NC(=O)NC=C1
• InChI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m1/s1
• InChIKey: DEAAWXYGBWCVJW-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: (4R)-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one
• Synonyms: 4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One

Database IDs

• PubChem SID: 46507039; 160967012
• PubChem CID: 4369266

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.064587
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.1515914
• LogD (pH = 7.4): -1.1516737
• Log P: -1.1515903
• Molar Refractivity: 26.845 cm^3
• Polarizability: 10.197828 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.79
• LOG S: -0.23
• Solubility (Water): 6.77e+01 g/l

DETAILS

DrugBank - DB03939

Drug information: experimental