CAS 145783-14-8

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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-propylsulfanylpyrimidine, 4,6-dichloro-5-nitro-2-(propylsulfanyl)pyrimidine, Mfcd10698669

Molecular Formula

C₇H₇Cl₂N₃O₂S

Molecular Weight

268.12 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-propylsulfanylpyrimidine

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

6. Mfcd10698669

7. Ec 700-475-0

8. Schembl1254741

9. Ticagrelor Related Compound 72

10. Ammd00022

11. Dtxsid50624098

12. Bcp07552

13. Cs-m1846

14. Zinc21298035

15. Akos015900307

16. Am85591

17. Ds-1911

18. Ex-7181

19. Sb60472

20. Ac-25873

21. Sy028052

22. Db-050607

23. Ft-0697697

24. O11138

25. A852193

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

27. J-514132

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₇Cl₂N₃O₂S
Molecular Weight	268.12 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	266.9636030 g/mol
Monoisotopic Mass	266.9636030 g/mol
Topological Polar Surface Area	96.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	217
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