7-benzyl-4-chloro-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 42579
• Molecular Formular: C25H18ClN3
• Molecular Mass: 395.88352
• Monoisotopic Mass: 395.11892527
• SMILES: n1(c2c(c(c1c1ccccc1)c1ccccc1)c(ncn2)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ncnc2c1c(c1ccccc1)c(n2Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H18ClN3/c26-24-22-21(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)29(25(22)28-17-27-24)16-18-10-4-1-5-11-18/h1-15,17H,16H2
• InChIKey: CLNNUPXMPYFDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-4-chloro-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-benzyl-4-chloro-5,6-diphenylpyrrolo[2,3-d]pyrimidine
• Synonyms: 7-Benzyl-4-chloro-5,6-diphenyl-7H-pyrrolo-[2,3-d]pyrimidine; 7-benzyl-4-chloro-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 173458-82-7
• MDL Number: MFCD01935936
• PubChem SID: 162047342
• PubChem CID: 2764502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.487582
• LogD (pH = 7.4): 6.502588
• Log P: 6.5027823
• Molar Refractivity: 119.2867 cm^3
• Polarizability: 48.458054 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%