CAS 329187-59-9

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Also known as: 329187-59-9, 4-[(4,6-dichloropyrimidin-2-yl)amino]benzonitrile, 4-[(4,6-dichloro-2-pyrimidinyl)amino]benzonitrile, 4-(4,6-dichloropyrimidin-2-ylamino)benzonitrile, Benzonitrile, 4-[(4,6-dichloro-2-pyrimidinyl)amino]-, Schembl248043

Molecular Formula

C₁₁H₆Cl₂N₄

Molecular Weight

265.09 g/mol

InChI Key

MPEUVAXCNNGXQX-UHFFFAOYSA-N

1 2D Structure

CAS 329187-59-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C11H6Cl2N4/c12-9-5-10(13)17-11(16-9)15-8-3-1-7(6-14)2-4-8/h1-5H,(H,15,16,17)

2.1.3 InChI Key

MPEUVAXCNNGXQX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 329187-59-9

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

3. 4-[(4,6-dichloro-2-pyrimidinyl)amino]benzonitrile

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

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

6. Schembl248043

7. Dtxsid90675827

8. Amy38103

9. Bcp22467

10. Mfcd11865110

11. Zinc40435086

12. Akos015918021

13. Sb18235

14. Ac-25859

15. As-18300

16. Db-024406

17. A5882

18. Ft-0666598

19. 4-[(4,6-dichloro-2-pyrimidin-yl)amino]benzonitrile

20. J-018935

21. J-519759

22. 4-((4, 6-dichloropyrimidin-2-yl) Amino) Benzonitrile

23. 3-(dimethylamino)methyl-1,2,3,9-tetrahydro-9-methyl-4h-carbazol-4-onehydrochloride

24. 4-(4,6-dichloro-pyrimidin-2-ylamino)-benzonitrile;4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₆Cl₂N₄
Molecular Weight	265.09 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	263.9969516 g/mol
Monoisotopic Mass	263.9969516 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	285
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