4-chloro-6-[(4-methoxyphenyl)methoxy]-2-phenylpyrimidine

• ChemBase ID: 43818
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: c1(nc(cc(n1)Cl)OCc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)COc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H15ClN2O2/c1-22-15-9-7-13(8-10-15)12-23-17-11-16(19)20-18(21-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
• InChIKey: RVCLRWUKMWCGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[(4-methoxyphenyl)methoxy]-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-[(4-methoxyphenyl)methoxy]-2-phenylpyrimidine
• Synonyms: 6-chloro-2-phenyl-4-pyrimidinyl 4-methoxybenzyl ether; 6-Chloro-2-phenyl-4-pyrimidinyl 4-methoxybenzylether

Database IDs

• CAS Number: 1044559-74-1
• MDL Number: MFCD12498709
• PubChem SID: 162048581
• PubChem CID: 45588300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2156835
• LogD (pH = 7.4): 5.215698
• Log P: 5.215698
• Molar Refractivity: 101.852 cm^3
• Polarizability: 35.37695 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%