1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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)

2.1.3 InChI Key

IGZKXTGKGMPSTG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)NC2=NC(=C(C(=N2)Cl)Br)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 269055-75-6

2. 4-[(5-bromo-4,6-dichloro-2-pyrimidinyl)amino]benzonitrile

3. 4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile

4. 4-(5-bromo-4,6-dichloropyrimidin-2-ylamino)benzonitrile

5. Benzonitrile, 4-[(5-bromo-4,6-dichloro-2-pyrimidinyl)amino]-

6. 4-(5-bromo-4,6-dichloro-pyrimidin-2-ylamino)-benzonitrile

7. Schembl639631

8. Dtxsid70623169

9. Amy38104

10. Bcp04532

11. Zinc40435085

12. Akos015917828

13. Sb18236

14. Dibutyltinbis(2,4-pentanedionate)

15. A5276

16. Cs-0450219

17. Ft-0663707

18. J-016596

19. J-513175

20. 4-((5-bromo-4, 6-dichloropyrimidin-2-yl) Amino) Benzonitrile

21. 4-[(5-bromo-4,6-dichloro-2-pyrimidin-yl)amino]benzonitrile

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₅BrCl₂N₄
Molecular Weight	343.99 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	341.90746 g/mol
Monoisotopic Mass	341.90746 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 269055-75-6