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

• ChemBase ID: 113645
• Molecular Formular: C19H12F3N3O
• Molecular Mass: 355.3132896
• Monoisotopic Mass: 355.09324668
• SMILES: c12n(cc(c1c(ncn2)O)c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Oc1ncnc2c1c(cn2c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H12F3N3O/c20-19(21,22)13-7-4-8-14(9-13)25-10-15(12-5-2-1-3-6-12)16-17(25)23-11-24-18(16)26/h1-11H,(H,23,24,26)
• InChIKey: GVOKXORIXZONRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971643
• PubChem SID: 162098764
• PubChem CID: 2049556

CALCULATED PROPERTIES

• Acid pKa: 12.554937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.934315
• LogD (pH = 7.4): 4.934495
• Log P: 4.9345
• Molar Refractivity: 102.1593 cm^3
• Polarizability: 35.81726 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.17876

Product Information

• Purity: 95+%