4-chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 113633
• Molecular Formular: C18H12ClN3
• Molecular Mass: 305.76098
• Monoisotopic Mass: 305.07197508
• SMILES: c12c(c(cn1c1ccccc1)c1ccccc1)c(ncn2)Cl
• Canonical SMILES: Clc1ncnc2c1c(cn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H12ClN3/c19-17-16-15(13-7-3-1-4-8-13)11-22(18(16)21-12-20-17)14-9-5-2-6-10-14/h1-12H
• InChIKey: INLZGZMAUAHURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5,7-diphenylpyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04971637
• PubChem SID: 162098876
• PubChem CID: 2049536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5114403
• LogD (pH = 7.4): 4.526011
• Log P: 4.5262
• Molar Refractivity: 99.7573 cm^3
• Polarizability: 36.344395 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.107

Product Information

• Purity: 95+%