4-chloro-6-methyl-2-(4-nitrophenyl)pyrimidine

• ChemBase ID: 261006
• Molecular Formular: C11H8ClN3O2
• Molecular Mass: 249.65312
• Monoisotopic Mass: 249.03050419
• SMILES: [N+](=O)(c1ccc(c2nc(cc(n2)C)Cl)cc1)[O-]
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClN3O2/c1-7-6-10(12)14-11(13-7)8-2-4-9(5-3-8)15(16)17/h2-6H,1H3
• InChIKey: DJFUKKYCJQOIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(4-nitrophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(4-nitrophenyl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(4-nitrophenyl)pyrimidine

Database IDs

• MDL Number: MFCD11218775
• PubChem SID: 164316916
• PubChem CID: 43557500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4120607
• LogD (pH = 7.4): 3.4122684
• Log P: 3.412271
• Molar Refractivity: 75.9157 cm^3
• Polarizability: 24.408005 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%