CAS 6972-27-6

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Chemistry

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Also known as: 6972-27-6, 6-chloro-1,3-dimethylpyrimidine-2,4(1h,3h)-dione, 1,3-dimethyl-6-chlorouracil, 6-chloro-1,3-dimethyl-2,4(1h,3h)-pyrimidinedione, 6-chloro-1,3-dimethylpyrimidine-2,4-dione, 2,4(1h,3h)-pyrimidinedione, 6-chloro-1,3-dimethyl-

Molecular Formula

C₆H₇ClN₂O₂

Molecular Weight

174.58 g/mol

InChI Key

VATQPUHLFQHDBD-UHFFFAOYSA-N

FDA UNII

D2KV5G5M9F

1 2D Structure

CAS 6972-27-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-1,3-dimethylpyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3

2.1.3 InChI Key

VATQPUHLFQHDBD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=CC(=O)N(C1=O)C)Cl

2.2 Other Identifiers

2.2.1 UNII

D2KV5G5M9F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6972-27-6

2. 6-chloro-1,3-dimethylpyrimidine-2,4(1h,3h)-dione

3. 1,3-dimethyl-6-chlorouracil

4. 6-chloro-1,3-dimethyl-2,4(1h,3h)-pyrimidinedione

5. 6-chloro-1,3-dimethylpyrimidine-2,4-dione

6. 2,4(1h,3h)-pyrimidinedione, 6-chloro-1,3-dimethyl-

7. D2kv5g5m9f

8. Mfcd00038066

9. Nsc-61919

10. 6-chloro-1,3-dimethyl-2,4-(1h,3h)-pyrimidinedione

11. 6-chloro-2,4-dihydroxy-1,3-dimethylpyrimidine

12. Nsc61919

13. Einecs 230-205-2

14. Unii-d2kv5g5m9f

15. 1,3-dimethyl-4-chlorouracil

16. 4-chloro-1,3-dimethyluracil

17. Schembl219172

18. Dtxsid40220008

19. Zinc333864

20. Albb-016815

21. Amy23300

22. 4,4-di-n-butoxyazoxybenzene

23. Nsc 61919

24. Stl122234

25. Akos005143005

26. Cs-w017479

27. Sb57743

28. Ac-14979

29. As-12026

30. Sy036129

31. Db-055330

32. 6-chloro-1,3-dimethyl-2,4-dioxopyrimidine

33. D1619

34. Ft-0602567

35. A836620

36. Ah-262/02642049

37. W-104598

38. 6-chloro-1,3-dimethylpyrimidine-2,4-(1h,3h)-dione

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₇ClN₂O₂
Molecular Weight	174.58 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	174.0196052 g/mol
Monoisotopic Mass	174.0196052 g/mol
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	249
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