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Overview of CAS 865758-96-9

Client Email Product
4CH-018368
PharmaCompass
4CH-018368
Also known as: 865758-96-9, 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl)benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile, Ak-93373, 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile, C13h10cln3o2
Molecular Formula
C13H10ClN3O2
Molecular Weight
275.692  g/mol
InChI Key
BVUJISIVAHYNLI-UHFFFAOYSA-N

1 2D Structure

4CH-018368

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
2.1.2 InChI
InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
2.1.3 InChI Key
BVUJISIVAHYNLI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 865758-96-9

2. 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl)benzonitrile

3. 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile

4. Ak-93373

5. 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

6. C13h10cln3o2

7. Schembl389683

8. Alogliptin Related Compound 28

9. Ctk8b6401

10. Dtxsid10463107

11. Molport-023-279-110

12. Cs-m2296

13. Ks-00000q0p

14. Anw-53401

15. Mfcd11558902

16. Zinc40433892

17. Akos015999478

18. Ac-25788

19. As-19917

20. He056847

21. Aj-101739

22. Ax8230890

23. Db-076686

24. 4ch-018368

25. Am20090701

26. Ft-0664651

27. Z1750

28. 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-benzonitrile

29. 2-[6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidine-1(2h)-ylmethyl]benzonitrile

30. Benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-

31. Benzonitrile,2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 275.692 g/mol
Molecular Formula C13H10ClN3O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass275.046 g/mol
Monoisotopic Mass275.046 g/mol
Topological Polar Surface Area64.4 A^2
Heavy Atom Count19
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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