CAS 244768-32-9

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8 Related Intermediates

Chemistry

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Also known as: 244768-32-9, 4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile, Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]-, 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile, 4-(4-chloropyrimidin-2-ylamino)benzonitrile, 4-n[2(4-chloropyrimidinyl)]amino benzonitrile

Molecular Formula

C₁₁H₇ClN₄

Molecular Weight

230.65 g/mol

InChI Key

QXCHAADSAYQDHL-UHFFFAOYSA-N

1 2D Structure

CAS 244768-32-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

2.1.2 InChI

InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)

2.1.3 InChI Key

QXCHAADSAYQDHL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 244768-32-9

2. 4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile

3. Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]-

4. 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile

5. 4-(4-chloropyrimidin-2-ylamino)benzonitrile

6. 4-n[2(4-chloropyrimidinyl)]amino Benzonitrile

7. 4-[(4-chloro-2-pyrimidinyl)amino]-benzonitrile

8. 4-(4-chloro-pyrimidin-2-ylamino)benzonitrile

9. 4-((4-chloro-2-pyrimidinyl)amino)benzonitrile

10. 4-[(4-chloro-2-pyrimidinyl)amino)benzonitrile

11. Rilpivirine Chloro Impurity

12. Ec 607-384-4

13. Schembl867999

14. Dtxsid90458374

15. Bcp23055

16. Zinc8700528

17. Cl4549

18. Mfcd08443699

19. Akos015917905

20. He-0022

21. Ac-27707

22. Db-050609

23. A5035

24. Cs-0006975

25. Ft-0664940

26. 4-(4-chloropyrimidin-2-ylamino)-benzonitrile

27. 4-[(4chloro-2-pyrimidinyl)amino]benzonitrile

28. 4[(4-chloro-2-pyrimidinyl)amino]benzonitrile

29. 4-(4-chloro-pyrimidin-2-ylamino)-benzonitrile

30. 4-n[2(4-chloropyrimidinyl)]-amino Benzonitrile

31. A1-04830

32. W-206895

33. 4-[(4-chloropyrimidin-2-yl)amino]benzonitrile; 4-[(4-chloro-2-pyrimidinyl)amino]-benzonitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇ClN₄
Molecular Weight	230.65 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	61.6
Heavy Atom Count	16
Formal Charge	0
Complexity	266
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