6-ethoxy-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 99216
• Molecular Formular: C6H7FN2O3
• Molecular Mass: 174.1297832
• Monoisotopic Mass: 174.04407031
• SMILES: [nH]1c(=O)[nH]c(=O)c(c1OCC)F
• Canonical SMILES: CCOc1[nH]c(=O)[nH]c(=O)c1F
• InChI: InChI=1S/C6H7FN2O3/c1-2-12-5-3(7)4(10)8-6(11)9-5/h2H2,1H3,(H2,8,9,10,11)
• InChIKey: DHICDECWZLWEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-ethoxy-5-fluoro-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Ethoxy-5-fluorouracil

Database IDs

• MDL Number: MFCD03094407
• PubChem SID: 162085505
• PubChem CID: 2774300

CALCULATED PROPERTIES

• Acid pKa: 7.392753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.055691965
• LogD (pH = 7.4): -0.3499551
• Log P: -0.050231177
• Molar Refractivity: 46.9505 cm^3
• Polarizability: 13.943803 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant