CAS 1150560-54-5

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Also known as: 1150560-54-5, 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione, 1-[2-fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione, Mfcd19441362, 1-(2-fluoro-6-trifluoromethyl-benzyl)-5-iodo-6-methyl-1h-pyrimidine-2,4-dione

Molecular Formula

C₁₃H₉F₄IN₂O₂

Molecular Weight

428.12 g/mol

InChI Key

TZBUKGISILNJCR-UHFFFAOYSA-N

1 2D Structure

CAS 1150560-54-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C13H9F4IN2O2/c1-6-10(18)11(21)19-12(22)20(6)5-7-8(13(15,16)17)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,19,21,22)

2.1.3 InChI Key

TZBUKGISILNJCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1150560-54-5

2. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

3. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methylpyrimidine-2,4-dione

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

5. Mfcd19441362

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

7. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl-5-iodo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

8. Schembl1642571

9. Dtxsid60654866

10. Amy16487

11. Zinc35653305

12. Akos022172998

13. Sb18004

14. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-6-methyl-2,4(1h,3h)-pyrimidinedione

15. Ac-31342

16. As-52955

17. Da-15248

18. Sy060980

19. Cs-0052664

20. Ft-0729112

21. P15908

22. A901207

23. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methylpyrimidine-2,4(1h,3h)-dione

2.3 Create Date

2009-06-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉F₄IN₂O₂
Molecular Weight	428.12 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	427.96449 g/mol
Monoisotopic Mass	427.96449 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