(4R)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 3755
• Molecular Formular: C4H5FN2O2
• Molecular Mass: 132.0931032
• Monoisotopic Mass: 132.03350563
• SMILES: O[C@H]1NC(=O)NC=C1F
• Canonical SMILES: O=C1NC=C([C@H](N1)O)F
• InChI: InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m1/s1
• InChIKey: PRVUBDAKZJCBTI-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: (4R)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one
• Synonyms: 5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine

Database IDs

• PubChem SID: 160967193; 46506652
• PubChem CID: 17753982

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.251105
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.3762382
• LogD (pH = 7.4): -1.3815508
• Log P: -1.37617
• Molar Refractivity: 26.9728 cm^3
• Polarizability: 10.102639 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.28
• LOG S: -0.56
• Solubility (Water): 3.61e+01 g/l

DETAILS

DrugBank - DB04135

Drug information: experimental