4-(2,4-dichlorophenyl)-6-methoxypyrimidine

• ChemBase ID: 858217
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: c1(c2cc(ncn2)OC)c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1ncnc(c1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H8Cl2N2O/c1-16-11-5-10(14-6-15-11)8-3-2-7(12)4-9(8)13/h2-6H,1H3
• InChIKey: JNZKYGMBDJGJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)-6-methoxypyrimidine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)-6-methoxypyrimidine
• Synonyms: 4-(2,4-dichlorophenyl)-6-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7275727
• LogD (pH = 7.4): 3.7276852
• Log P: 3.7276866
• Molar Refractivity: 63.8728 cm^3
• Polarizability: 25.762789 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.41
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2