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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

CAS 329187-59-9
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 Weight 265.09 g/mol
Molecular Formula C11H6Cl2N4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass263.9969516 g/mol
Monoisotopic Mass263.9969516 g/mol
Topological Polar Surface Area61.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity285
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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