CAS 18592-13-7

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2 End Use APIs
14 Related Intermediates

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Also known as: 18592-13-7, 6-(chloromethyl)pyrimidine-2,4(1h,3h)-dione, 6-chloromethyluracil, 2,4(1h,3h)-pyrimidinedione, 6-(chloromethyl)-, 6-(chloromethyl)-1h-pyrimidine-2,4-dione, Mfcd00010095

Molecular Formula

C₅H₅ClN₂O₂

Molecular Weight

160.56 g/mol

InChI Key

VCFXBAPEXBTNEA-UHFFFAOYSA-N

1 2D Structure

CAS 18592-13-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(chloromethyl)-1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)

2.1.3 InChI Key

VCFXBAPEXBTNEA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(NC(=O)NC1=O)CCl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-(chloromethyl)uracil

2. 4-chloromethyluracil

2.2.2 Depositor-Supplied Synonyms

1. 18592-13-7

2. 6-(chloromethyl)pyrimidine-2,4(1h,3h)-dione

3. 6-chloromethyluracil

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

5. 6-(chloromethyl)-1h-pyrimidine-2,4-dione

6. Mfcd00010095

7. 6-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

8. 4-(chloromethyl)uracil

9. 6-chloromethylpyrimidine-2,4-dione

10. 4-chloromethyluracil

11. Einecs 242-431-9

12. 6-chloromethyl-uracil

13. Schembl317706

14. 6-(chloromethyl)uracil, 98%

15. Schembl8551633

16. Dtxsid4066387

17. Amy9241

18. Bcp12290

19. Str05019

20. Zinc2008825

21. Bbl027772

22. Stl373422

23. Akos000117192

24. Akos017269105

25. Cs-w008771

26. Sb57753

27. 6-chloromethyl-1h-pyrimidine-2,4-dione

28. Ac-29729

29. Bp-21356

30. Sy001115

31. Db-044574

32. C1057

33. Ft-0621079

34. En300-11300

35. 592c137

36. 6-(chloromethyl)-2,4(1h,3h)-pyrimidinedione #

37. A812987

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₅ClN₂O₂
Molecular Weight	160.56 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	160.0039551 g/mol
Monoisotopic Mass	160.0039551 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	212
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