2-chloro-4-(3-methoxyphenyl)pyrimidine

• ChemBase ID: 75621
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(ccnc1Cl)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-9-4-2-3-8(7-9)10-5-6-13-11(12)14-10/h2-7H,1H3
• InChIKey: QGUFGKFTAPDKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(3-methoxyphenyl)pyrimidine
• Synonyms: 2-Chloro-4-(3-methoxyphenyl)pyrimidine

Database IDs

• CAS Number: 499195-50-5
• MDL Number: MFCD09800977
• PubChem SID: 162040539
• PubChem CID: 11074937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.83369
• LogD (pH = 7.4): 2.8336902
• Log P: 2.8336902
• Molar Refractivity: 59.4483 cm^3
• Polarizability: 24.000904 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant