2,4-dichloro-5-fluoro-6-methylpyrimidine

• ChemBase ID: 247443
• Molecular Formular: C5H3Cl2FN2
• Molecular Mass: 180.9951232
• Monoisotopic Mass: 179.96573169
• SMILES: n1c(c(c(nc1Cl)C)F)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)Cl)F
• InChI: InChI=1S/C5H3Cl2FN2/c1-2-3(8)4(6)10-5(7)9-2/h1H3
• InChIKey: IYGLMCCNOPCDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluoro-6-methylpyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-fluoro-6-methylpyrimidine
• Synonyms: 2,4-dichloro-5-fluoro-6-methylpyrimidine

Database IDs

• MDL Number: MFCD09863051
• PubChem SID: 164303353
• PubChem CID: 24903513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0565798
• LogD (pH = 7.4): 2.0565798
• Log P: 2.0565798
• Molar Refractivity: 38.8949 cm^3
• Polarizability: 14.203715 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%