4-chloro-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 113635
• Molecular Formular: C19H14ClN3O
• Molecular Mass: 335.78696
• Monoisotopic Mass: 335.08253976
• SMILES: c12c(c(cn1c1ccc(cc1)OC)c1ccccc1)c(ncn2)Cl
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1ncnc2Cl)c1ccccc1
• InChI: InChI=1S/C19H14ClN3O/c1-24-15-9-7-14(8-10-15)23-11-16(13-5-3-2-4-6-13)17-18(20)21-12-22-19(17)23/h2-12H,1H3
• InChIKey: ODBFVJIVUPXYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-(4-methoxy-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD03030409
• PubChem SID: 162098036
• PubChem CID: 2049540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.258741
• LogD (pH = 7.4): 4.273311
• Log P: 4.2735
• Molar Refractivity: 106.2205 cm^3
• Polarizability: 38.815052 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.063

Product Information

• Purity: 92%