4,6-dichloro-5-ethyl-2-phenylpyrimidine

• ChemBase ID: 282711
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: n1c(nc(c(c1Cl)CC)Cl)c1ccccc1
• Canonical SMILES: CCc1c(Cl)nc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C12H10Cl2N2/c1-2-9-10(13)15-12(16-11(9)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: IRDIXCNNPSHTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-ethyl-2-phenylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-ethyl-2-phenylpyrimidine
• Synonyms: 4,6-dichloro-5-ethyl-2-phenylpyrimidine

Database IDs

• MDL Number: MFCD18844088
• PubChem SID: 180668242
• PubChem CID: 19690713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.033284
• LogD (pH = 7.4): 5.033284
• Log P: 5.033284
• Molar Refractivity: 79.5078 cm^3
• Polarizability: 26.289839 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 4.292

Product Information

• Purity: 95%