CAS 54-20-6

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3 End Use APIs
14 Related Intermediates

Chemistry

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Also known as: 54-20-6, Trifluorothymine, 5-trifluoromethyluracil, 5-(trifluoromethyl)pyrimidine-2,4(1h,3h)-dione, 5-(trifluoromethyl)pyrimidine-2,4-diol, 2,4(1h,3h)-pyrimidinedione, 5-(trifluoromethyl)-

Molecular Formula

C₅H₃F₃N₂O₂

Molecular Weight

180.08 g/mol

InChI Key

LMNPKIOZMGYQIU-UHFFFAOYSA-N

FDA UNII

4U846R5P34

1 2D Structure

CAS 54-20-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

2.1.3 InChI Key

LMNPKIOZMGYQIU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=O)NC(=O)N1)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

4U846R5P34

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-tfmu

2. Trifluoromethyluracil

2.3.2 Depositor-Supplied Synonyms

1. 54-20-6

2. Trifluorothymine

3. 5-trifluoromethyluracil

4. 5-(trifluoromethyl)pyrimidine-2,4(1h,3h)-dione

5. 5-(trifluoromethyl)pyrimidine-2,4-diol

6. 2,4(1h,3h)-pyrimidinedione, 5-(trifluoromethyl)-

7. Trifluoromethyluracil

8. 5-(trifluoromethyl)-1h-pyrimidine-2,4-dione

9. Uracil, 5-(trifluoromethyl)-

10. 5-trifluoromethyl-1h-pyrimidine-2,4-dione

11. 5-trifluoromethyl Uracil

12. L 595725-0-1

13. Mfcd00006024

14. Nsc73757

15. Nsc-73757

16. 4u846r5p34

17. Ifluoromethyl)pyrimidine-2,4(1h,3h)-dione

18. 5-(trifluoromethyl)-2,4(1h,3h)-pyrimidinedione

19. 5-tfmu

20. Einecs 200-197-5

21. Nsc 73757

22. 5-(trifluoromethyl)-uracil

23. Trifluoridine

24. Unii-4u846r5p34

25. Trifluorothymine, 97%

26. 5-trifluoromethyl-uracil

27. 5-(trifluoromethyl) Uracil

28. Wln: T6mvmvj Exfff

29. Nciopen2_000624

30. Schembl42449

31. Chembl405942

32. Dtxsid40202304

33. 5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

34. Hms1664j14

35. Bcp07550

36. Zinc1036885

37. Bbl101944

38. Ccg-50621

39. Stl555741

40. 5-trifluoromethylpyrimidine-2,4-dione

41. Akos005063375

42. Ac-1199

43. Am83261

44. Cs-w019389

45. Fs-1051

46. Sb57782

47. Sy013886

48. Ft-0619750

49. T1622

50. 2,3h)-pyrimidinedione, 5-(trifluoromethyl)-

51. 54t206

52. O11316

53. 5-(trifluoromethyl)-2,4(1h,3h)-pyrimidinedione #

54. Sr-01000639984-1

55. W-105658

56. Q27260511

57. 1,2,3,4-tetrahydropyrazin-2,4-dione, 5-trifluoromethyl-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₃F₃N₂O₂
Molecular Weight	180.08 g/mol
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	180.01466183 g/mol
Monoisotopic Mass	180.01466183 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	268
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