5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

• ChemBase ID: 113634
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: c12c(c(cn1c1ccccc1)c1ccccc1)c(ncn2)O
• Canonical SMILES: Oc1ncnc2c1c(cn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H13N3O/c22-18-16-15(13-7-3-1-4-8-13)11-21(17(16)19-12-20-18)14-9-5-2-6-10-14/h1-12H,(H,19,20,22)
• InChIKey: YTLWLZPZXNOVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-ol
• Synonyms: 5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD04971638
• PubChem SID: 162098035
• PubChem CID: 2049537

CALCULATED PROPERTIES

• Acid pKa: 12.5549555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.051515
• LogD (pH = 7.4): 4.051695
• Log P: 4.0517
• Molar Refractivity: 96.1856 cm^3
• Polarizability: 35.035767 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.207

Product Information

• Purity: 95+%