4-[(2,2,2-2H3)ethyl]-5-fluoropyrimidine

• ChemBase ID: 168579
• Molecular Formular: C6H7FN2
• Molecular Mass: 126.1315832
• Monoisotopic Mass: 126.05932645
• SMILES: c1ncc(c(n1)CC)F
• Canonical SMILES: CCc1ncncc1F
• InChI: InChI=1S/C6H7FN2/c1-2-6-5(7)3-8-4-9-6/h3-4H,2H2,1H3
• InChIKey: AYZDRTRWCASUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-^2H₃)ethyl]-5-fluoropyrimidine
• IUPAC Traditional name: 4-[(2,2,2-^2H₃)ethyl]-5-fluoropyrimidine
• Synonyms: 4-Ethyl-5-fluoropyrimidine-d3

Database IDs

• PubChem SID: 162262711
• PubChem CID: 71316592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.024331
• LogD (pH = 7.4): 1.0243433
• Log P: 1.0243434
• Molar Refractivity: 32.1571 cm^3
• Polarizability: 11.85606 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E918002

A labelled Voriconazole (V760000) impurity.

REFERENCES

• Rieke, R., et al.: Science, 246, 1260 (1989)
• Dickinson, R., et al.: Bioorg. Med. Chem. Lett., 6, 2031 (1989)