CAS 4318-56-3

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Also known as: 4318-56-3, 6-chloro-3-methylpyrimidine-2,4(1h,3h)-dione, 3-methyl-6-chlorouracil, 6-chloro-3-methyl-1h-pyrimidine-2,4-dione, 2,4(1h,3h)-pyrimidinedione, 6-chloro-3-methyl-, 6-chloro-2-hydroxy-3-methyl-3,4-dihydropyrimidin-4-one

Molecular Formula

C₅H₅ClN₂O₂

Molecular Weight

160.56 g/mol

InChI Key

SGLXGFAZAARYJY-UHFFFAOYSA-N

FDA UNII

AYQ4JL346J

1 2D Structure

CAS 4318-56-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-3-methyl-1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)

2.1.3 InChI Key

SGLXGFAZAARYJY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C=C(NC1=O)Cl

2.2 Other Identifiers

2.2.1 UNII

AYQ4JL346J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4318-56-3

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

3. 3-methyl-6-chlorouracil

4. 6-chloro-3-methyl-1h-pyrimidine-2,4-dione

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

6. 6-chloro-2-hydroxy-3-methyl-3,4-dihydropyrimidin-4-one

7. Ayq4jl346j

8. 6-chloro-3-methyl-2,4(1h,3h)-pyrimidinedione

9. Mfcd01074837

10. Nsc-55976

11. 6-chloro-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

12. 6-chloro-3-methylpyrimidine-2,4[1h,3h]-dione

13. 3-methyl-6-chlorouraci

14. Nsc55976

15. Nsc 55976

16. 6-chloro-3-methyl Uracil

17. Unii-ayq4jl346j

18. Mls000723901

19. Schembl220198

20. Uracil, 6-chloro-3-methyl-

21. Chembl1556752

22. Schembl21653786

23. Dtxsid00195763

24. Chebi:189258

25. Hms2629j15

26. Act05831

27. Albb-012145

28. Bcp27871

29. 6-chloro-3-methyluracil, >=98%

30. Geo-00748

31. Mfcd00829289

32. Stk177274

33. Zinc18272301

34. Akos000264936

35. Ac-8826

36. Cs-w020095

37. Ms-1869

38. Sb37175

39. Ncgc00245854-01

40. Smr000305496

41. Sy002003

42. Db-026388

43. Am20100138

44. Ft-0621044

45. F11245

46. 6-chloro-3-methyluracil;3-methyl-6-chlorouracil

47. 318c563

48. 6-chloro-2-hydroxy-3-methylpyrimidin-4(3h)-one

49. Ab-323/25048121

50. 6-chloro-3-methyl-2,4(1h,3h)-pyrimidinedione #

51. W-202755

52. F8885-4682

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₅ClN₂O₂
Molecular Weight	160.56 g/mol
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	160.0039551 g/mol
Monoisotopic Mass	160.0039551 g/mol
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	224
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