CAS 830346-48-0

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6 Related Intermediates

Chemistry

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Also known as: 830346-48-0, 5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1h,3h)-dione, 5-bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione, K6zvl4b7ja, 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione, 5-bromo-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2,4-dione

Molecular Formula

C₁₃H₉BrF₄N₂O₂

Molecular Weight

381.12 g/mol

InChI Key

RDQPTRWUBKZZFJ-UHFFFAOYSA-N

FDA UNII

K6ZVL4B7JA

1 2D Structure

CAS 830346-48-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C13H9BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h2-4H,5H2,1H3,(H,19,21,22)

2.1.3 InChI Key

RDQPTRWUBKZZFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)Br

2.2 Other Identifiers

2.2.1 UNII

K6ZVL4B7JA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 830346-48-0

2. 5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1h,3h)-dione

3. 5-bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione

4. K6zvl4b7ja

5. 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione

6. 5-bromo-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2,4-dione

7. Mfcd12546646

8. 5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-4-hydroxy-6-methylpyrimidin-2(1h)-one

9. 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

10. 2,4(1h,3h)-pyrimidinedione, 5-bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-

11. 2,4(1h,3h)-pyrimidinedione, 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

12. 5-bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

13. 5-bromo-1-([2-fluoro-6-(trifluoromethyl)phenyl]methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

14. Unii-k6zvl4b7ja

15. Schembl1740707

16. Amy16500

17. Zinc35973432

18. Akos025404694

19. Sb17979

20. 2,4(1h,3h)-pyrimidinedione,5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

21. Ac-31343

22. As-36700

23. Sy099629

24. Ds-016951

25. Cs-0050652

26. 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2.4(1h,3h)-dione

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉BrF₄N₂O₂
Molecular Weight	381.12 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	379.97835 g/mol
Monoisotopic Mass	379.97835 g/mol
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	521
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