5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 96000
• Molecular Formular: C4H4FN3O
• Molecular Mass: 129.0924632
• Monoisotopic Mass: 129.03383998
• SMILES: [nH]1c(=N)c(c[nH]c1=O)F
• Canonical SMILES: Fc1c[nH]c(=O)[nH]c1=N
• InChI: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-fluoro-4-imino-1,3-dihydropyrimidin-2-one
• Synonyms: 5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one

Database IDs

• MDL Number: MFCD00179326
• PubChem SID: 162082649
• PubChem CID: 3366

CALCULATED PROPERTIES

• Acid pKa: 9.145521
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.28142166
• LogD (pH = 7.4): -0.28846756
• Log P: -0.28131992
• Molar Refractivity: 38.6442 cm^3
• Polarizability: 10.1439905 Å^3
• Polar Surface Area: 64.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true