2-chloro-5-fluoro-N-phenylpyrimidin-4-amine

• ChemBase ID: 71977
• Molecular Formular: C10H7ClFN3
• Molecular Mass: 223.6340832
• Monoisotopic Mass: 223.03125314
• SMILES: c1nc(nc(c1F)Nc1ccccc1)Cl
• Canonical SMILES: Clc1ncc(c(n1)Nc1ccccc1)F
• InChI: InChI=1S/C10H7ClFN3/c11-10-13-6-8(12)9(15-10)14-7-4-2-1-3-5-7/h1-6H,(H,13,14,15)
• InChIKey: GMENDZXFDSRILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-N-phenylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-fluoro-N-phenylpyrimidin-4-amine
• Synonyms: 2-Chloro-5-fluoro-N-phenylpyrimidin-4-amine

Database IDs

• PubChem SID: 162103841
• PubChem CID: 23160259

CALCULATED PROPERTIES

• Acid pKa: 13.42317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.135369
• LogD (pH = 7.4): 3.1353707
• Log P: 3.135371
• Molar Refractivity: 57.237 cm^3
• Polarizability: 20.984446 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT