3-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114418
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: n1(c(=O)[nH]ccc1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(=O)cc[nH]c1=O
• InChI: InChI=1S/C10H7FN2O2/c11-7-1-3-8(4-2-7)13-9(14)5-6-12-10(13)15/h1-6H,(H,12,15)
• InChIKey: BMFGMMFYIDDQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-pyrimidine-2,4-dione
• Synonyms: 3-(4-fluorophenyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652767
• PubChem SID: 162099518
• PubChem CID: 45496265

CALCULATED PROPERTIES

• Acid pKa: 10.260347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1690376
• LogD (pH = 7.4): 1.1684537
• Log P: 1.1690454
• Molar Refractivity: 50.86 cm^3
• Polarizability: 18.881006 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.793

Product Information

• Purity: 95+%