CAS 865758-96-9

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Also known as: 865758-96-9, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile, 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile, Alogliptin impurity 09, 2-((6-chloro-3,4-dihydro-3-methyl-2,4-dioxopyrimidin-1(2h)-yl)methyl)benzonitrile, 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h) -yl)methyl)benzonitrile

Molecular Formula

C₁₃H₁₀ClN₃O₂

Molecular Weight

275.69 g/mol

InChI Key

BVUJISIVAHYNLI-UHFFFAOYSA-N

1 2D Structure

CAS 865758-96-9

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-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]benzonitrile

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

4. Alogliptin Impurity 09

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

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

7. 2-((6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl)benzonitrile

8. Schembl389683

9. Alogliptin Related Compound 28

10. Dtxsid10463107

11. Bcp08889

12. Cs-m2296

13. Mfcd11558902

14. Zinc40433892

15. Akos015999478

16. Ab64299

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

18. Ac-25788

19. As-19917

20. Db-076686

21. Am20090701

22. Ft-0664651

23. F20414

24. A852271

25. 2-(6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-ylmethyl)-benzonitrile

26. 2-[6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidine-1(2h)-ylmethyl]benzonitrile

27. 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 Formula	C₁₃H₁₀ClN₃O₂
Molecular Weight	275.69 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	275.0461543 g/mol
Monoisotopic Mass	275.0461543 g/mol
Topological Polar Surface Area	64.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	480
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