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CAS 145783-14-8
PharmaCompass
CAS 145783-14-8
Also known as: 145783-14-8, 4,6-dichloro-5-nitro-2-propylthiopyrimidine, Pyrimidine, 4,6-dichloro-5-nitro-2-(propylthio)-, 4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine, Ak-88589, C7h7cl2n3o2s
Molecular Formula
C7H7Cl2N3O2S
Molecular Weight
268.112  g/mol
InChI Key
DDEDQHVHVPJFAC-UHFFFAOYSA-N

1 2D Structure

CAS 145783-14-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4,6-dichloro-5-nitro-2-propylsulfanylpyrimidine
2.1.2 InChI
InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
2.1.3 InChI Key
DDEDQHVHVPJFAC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCSC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145783-14-8

2. 4,6-dichloro-5-nitro-2-propylthiopyrimidine

3. Pyrimidine, 4,6-dichloro-5-nitro-2-(propylthio)-

4. 4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine

5. Ak-88589

6. C7h7cl2n3o2s

7. Acmc-1c2r8

8. Schembl1254741

9. Ammd00022

10. Ctk0e9467

11. Dtxsid50624098

12. Ddedqhvhvpjfac-uhfffaoysa-n

13. Molport-003-986-439

14. Amx10101

15. Cs-m1846

16. An-011

17. Anw-45747

18. Cd-228

19. Cd0120

20. Mfcd10698669

21. Zinc21298035

22. Akos015900307

23. Am85591

24. Ds-1911

25. Ex-7181

26. Mp-0014

27. Qc-1744

28. Rp29546

29. Vp50170

30. Ac-25873

31. Aj-78156

32. Sc-66007

33. Ab0022340

34. Ax8227443

35. Db-050607

36. Kb-239575

37. Tc-134492

38. Tl8001011

39. 4ch-011584

40. Ft-0697697

41. St24023067

42. W3182

43. 4,6-dichloro-5-nitro-2-(propythio)pyrimidine

44. 61654-ep2292622a1

45. 61654-ep2308853a1

46. 4,6-dichloro-5-nitro-2-propylsulfanyl-pyrimidine

47. J-514132

48. I14-10530

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 268.112 g/mol
Molecular Formula C7H7Cl2N3O2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass266.964 g/mol
Monoisotopic Mass266.964 g/mol
Topological Polar Surface Area96.9 A^2
Heavy Atom Count15
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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