4-chloro-5-fluoro-2-methoxy-6-methylpyrimidine

• ChemBase ID: 795940
• Molecular Formular: C6H6ClFN2O
• Molecular Mass: 176.5760432
• Monoisotopic Mass: 176.01526872
• SMILES: c1(c(nc(nc1C)OC)Cl)F
• Canonical SMILES: COc1nc(C)c(c(n1)Cl)F
• InChI: InChI=1S/C6H6ClFN2O/c1-3-4(8)5(7)10-6(9-3)11-2/h1-2H3
• InChIKey: DGCIWNZTUMJDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2-methoxy-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-2-methoxy-6-methylpyrimidine
• Synonyms: Pyrimidine, 4-chloro-5-fluoro-2-methoxy-6-methyl-

Database IDs

• CAS Number: 1240619-26-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6691413
• LogD (pH = 7.4): 1.6691442
• Log P: 1.6691442
• Molar Refractivity: 39.8055 cm^3
• Polarizability: 14.674381 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%