CAS 137234-74-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-6-ethyl-5-fluoropyrimidine

2.1.2 InChI

InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3

2.1.3 InChI Key

LKTGVRWVTAJGMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C(C(=NC=N1)Cl)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 137234-74-3

2. Pyrimidine, 4-chloro-6-ethyl-5-fluoro-

3. Mfcd07782087

4. 4-chloro-6-ethyl-5-fluoro-pyrimidine

5. Ec 604-010-1

6. Schembl372414

7. Dtxsid30587753

8. Act01620

9. Bcp04247

10. Cs-b1291

11. Zinc19615494

12. Akos005063655

13. Ac-4747

14. Pb10473

15. As-15052

16. Sy011522

17. Db-042382

18. Ft-0643264

19. 4-chloro-6-ethyl-5-fluoropyrimidine, Aldrichcpr

20. 234c743

21. Q-102789

22. F0001-0470

2.3 Create Date

2007-10-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₆ClFN₂
Molecular Weight	160.58 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	160.0203541 g/mol
Monoisotopic Mass	160.0203541 g/mol
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	112
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

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