2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 179813
• Molecular Formular: C6H5FN2O4
• Molecular Mass: 188.1133032
• Monoisotopic Mass: 188.02333487
• SMILES: [nH]1c(=O)n(cc(c1=O)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5FN2O4/c7-3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
• InChIKey: CPMUSDZOVZYEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• Synonyms: Fluorouracilacetate

Database IDs

• PubChem SID: 164235723
• PubChem CID: 1378560

CALCULATED PROPERTIES

• Acid pKa: 3.306904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1317053
• LogD (pH = 7.4): -4.467092
• Log P: -0.9541887
• Molar Refractivity: 37.1535 cm^3
• Polarizability: 13.94452 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Antimetabolic effect

Product Information

• Application(s): Cytostatic