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

• ChemBase ID: 113636
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: c12c(c(cn1c1ccc(cc1)OC)c1ccccc1)c(ncn2)O
• Canonical SMILES: COc1ccc(cc1)n1cc(c2c1ncnc2O)c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)
• InChIKey: VAOBJTRTUSWVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-ol
• Synonyms: 7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD04440781
• PubChem SID: 162098838
• PubChem CID: 752157

CALCULATED PROPERTIES

• Acid pKa: 12.554952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7988153
• LogD (pH = 7.4): 3.7989948
• Log P: 3.799
• Molar Refractivity: 102.6488 cm^3
• Polarizability: 37.498222 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.163

Product Information

• Purity: 95+%