1231930-42-9

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14 Related Intermediates

Chemistry

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Also known as: 1231930-42-9, 1h-benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-, 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole, 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole, Mfcd25977328, 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1h-benzoimidazole

Molecular Formula

C₁₅H₁₃ClF₂N₄

Molecular Weight

322.74 g/mol

InChI Key

BDVDXNYOCBUMNP-UHFFFAOYSA-N

1 2D Structure

1231930-42-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

2.1.2 InChI

InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3

2.1.3 InChI Key

BDVDXNYOCBUMNP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1231930-42-9

2. 1h-benzimidazole, 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-

3. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole

4. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

5. Mfcd25977328

6. 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1h-benzoimidazole

7. Schembl2514899

8. Bdvdxnyocbumnp-uhfffaoysa-n

9. Dtxsid101123650

10. Amy25497

11. Bcp14268

12. Cs-m2091

13. Akos025404844

14. Ds-8917

15. Sb40589

16. 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-1-isopropyl-2-methylbenzimidazole

17. Ac-30668

18. Sy100166

19. Db-107810

20. P16605

21. A890840

22. 6-(2-chloro-5-fluoro-4-pyrimidinyl)-4-fluoro-2-methyl-1-(1-methylethyl)-1h-benzimidazole

23. 6-(2-chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-benzimidazole

24. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1,3-benzodiazole

25. 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-(propan-2-yl)-1h-1,3-benzimidazole

2.3 Create Date

2014-10-10

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₃ClF₂N₄
Molecular Weight	322.74 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.6
Heavy Atom Count	22
Formal Charge	0
Complexity	400
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