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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

CAS 1150560-54-5
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 Weight 428.12 g/mol
Molecular Formula C13H9F4IN2O2
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass427.96449 g/mol
Monoisotopic Mass427.96449 g/mol
Topological Polar Surface Area49.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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