CAS 189956-45-4

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5 Suppliers, 5 End Use APIs, 14 Related Intermediates

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5 End Use APIs
14 Related Intermediates

Chemistry

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Also known as: 189956-45-4, 4-[(4-hydroxy-2-pyrimidinyl)amino]benzonitrile, 4-(4-hydroxypyrimidin-2-ylamino)benzonitrile, 4-[(6-oxo-1h-pyrimidin-2-yl)amino]benzonitrile, Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]-, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile

Molecular Formula

C₁₁H₈N₄O

Molecular Weight

212.21 g/mol

InChI Key

BBNOJNASJQRRSH-UHFFFAOYSA-N

1 2D Structure

CAS 189956-45-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile

2.1.2 InChI

InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)

2.1.3 InChI Key

BBNOJNASJQRRSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 189956-45-4

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

3. 4-(4-hydroxypyrimidin-2-ylamino)benzonitrile

4. 4-[(6-oxo-1h-pyrimidin-2-yl)amino]benzonitrile

5. Benzonitrile, 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]-

6. 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile

7. 4-[(4-oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile

8. 4-((4-hydroxypyrimidin-2-yl)amino)benzonitrile

9. 4-[(4-hydroxy-pyrimidin-2-yl)amino]-benzonitrile

10. Ec 606-195-4

11. Rilpivirine Hydroxy Impurity

12. Schembl384215

13. 4-[(6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile

14. Amy3468

15. Dtxsid40444368

16. Bcp04530

17. Zinc8700471

18. Mfcd17018923

19. Akos015917879

20. Akos015994026

21. He-0007

22. Sb58158

23. Ft-0687617

24. Nhn[2(4-hydroxypyrimidinyl)]aminobenzonitrile

25. F11766

26. 4-[(4-hydroxy-2-pyrimidinyl)amino]-benzonitrile

27. 956n454

28. 4-(4-oxo-1,4-dihydropyrimidin-2-ylamino) Benzonitrile

29. 4-[(1,4-dihydro4-oxo-2-pyrimidinyl)amino]benzonitrile

30. 4-[(6-oxo-1,6-dihydro-2-pyrimidinyl)amino]benzonitrile

31. 4[(1,4-dihydro-4-oxo-2-pyrimidinyl)amino]benzonitrile

32. P-(4-oxo-1h-pyrimidin-2-ylamino)benzonitrile; 4-[(4-hydroxy-2-pyrimidinyl)amino]benzonitrile; 4-[(6-oxo-1,6-dihydropyrimidin-2-yl)amino]benzonitrile; 4-[(1,4-dihydro-4-oxo-2-pyrimidinyl) Amino] Benzonitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈N₄O
Molecular Weight	212.21 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	212.06981089 g/mol
Monoisotopic Mass	212.06981089 g/mol
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	382
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