4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile

• ChemBase ID: 162842
• Molecular Formular: C11H5BrCl2N4
• Molecular Mass: 343.9942
• Monoisotopic Mass: 341.90746354
• SMILES: n1c(c(c(nc1Nc1ccc(cc1)C#N)Cl)Br)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(Cl)c(c(n1)Cl)Br
• InChI: InChI=1S/C11H5BrCl2N4/c12-8-9(13)17-11(18-10(8)14)16-7-3-1-6(5-15)2-4-7/h1-4H,(H,16,17,18)
• InChIKey: IGZKXTGKGMPSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile
• Synonyms: 4-[(5-Bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile; 4-((5-Bromo-4,6-dichloropyrimidin-2-yl)amino)benzonitrile

Database IDs

• CAS Number: 269055-75-6
• MDL Number: MFCD11865109
• PubChem SID: 162256977
• PubChem CID: 22170093

CALCULATED PROPERTIES

• Acid pKa: 12.074254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4417396
• LogD (pH = 7.4): 4.441731
• Log P: 4.4417396
• Molar Refractivity: 76.2311 cm^3
• Polarizability: 28.017193 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B684010

Intermediate in the preparation of HIV replication inhibitors

REFERENCES

• Ludovici, D., et al.: Bioorg. Med. Chem. Lett., 11, 2235 (2001)