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Also known as: 147118-37-4, 4-(4-fluorophenyl)-6-isopropyl-2-[(n-methyl-n-methylsulfonyl)amino]pyrimidinyl-5-yl-formyl, 4-(4-fluorophenyl)-6-isopropyl-2-(n-methyl-n-methylsulfonylamino)pyrimidine-5-carboxaldehyde, N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-n-methyl-methanesulfonamide, 118442-83-4, Mfcd08458342
Molecular Formula
C16H18FN3O3S
Molecular Weight
351.4  g/mol
InChI Key
WOCOTUDOVSLFOB-UHFFFAOYSA-N

CAS 147118-37-4
1 2D Structure

CAS 147118-37-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
2.1.2 InChI
InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
2.1.3 InChI Key
WOCOTUDOVSLFOB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Cyclo(-d-pro(1)-phe(2)-thr(3)-lys(4)(z)-trp(5)-phe(6)-)

2. Cyclo(pro-phe-thr-lys(z)-trp-phe)

3. Cyclo-pptl(z)tp

4. Z 008

5. Z-008

2.2.2 Depositor-Supplied Synonyms

1. 147118-37-4

2. 4-(4-fluorophenyl)-6-isopropyl-2-[(n-methyl-n-methylsulfonyl)amino]pyrimidinyl-5-yl-formyl

3. 4-(4-fluorophenyl)-6-isopropyl-2-(n-methyl-n-methylsulfonylamino)pyrimidine-5-carboxaldehyde

4. N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-n-methyl-methanesulfonamide

5. 118442-83-4

6. Mfcd08458342

7. 4-(4-fluorophenyl)-6-isopropyl-2-(n-methyl-n-methanesulfonylamino)-5-pyrimidinecarboxaldehyde

8. 4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxaldehyde

9. N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-n-methylmethanesulfonamide

10. Z 008

11. 4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carbaldehyde

12. Cyclo-pptl(z)tp

13. Schembl13538

14. Dtxsid50440553

15. Bcp12611

16. Cyclo(-d-pro(1)-phe(2)-thr(3)-lys(4)(z)-trp(5)-phe(6)-)

17. Cyclo(pro-phe-thr-lys(z)-trp-phe)

18. Ac-446

19. Ac7788

20. Zinc22016632

21. Akos015896174

22. Am84434

23. Cs-w011866

24. N-[4-(4-fluoro-phenyl)-5-formyl-6-isopropyl-pyrimidin-2-yl]-n-methyl-methanesulfonamide

25. N-[4-(4-fluorophenyl)-5-formyl-6-isopropyl-pyrimidin-2-yl]-n-methyl-methanesulfonamide

26. Ds-13681

27. Methanesulfonamide, N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-n-methyl-

28. Sy035746

29. Db-037933

30. F0867

31. Ft-0654059

32. Ft-0658211

33. A24788

34. 118f374

35. J-513516

36. 4-(4-fluorophenyl)-6-isopropyl-2-(n-methyl-n-methylsulfonylamino)pyrimidine-5-carbaldehyde

37. 4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-methyleneoxide

38. N-[4-(4-fluorophenyl)-5-formyl-6-(propan-2-yl)pyrimidin-2-yl]-n-methylmethanesulfonamide

39. N-[4-(4-fluorophenyl)-5-formyl-6-isopropyl-2-pyrimidinyl]-n-methylmethanesulfonamide

40. N-[4-(4-fluorophenyl)-5-formyl-6-isopropylpyrimidine-2-yl]-n-methylmethanesulfonamide

41. N-[4-(4-flurophenyl)-5-formyl-6-isopropylpyrimidin-2-yl]-n-methylmethylsulfonamide

42. 4-(4-fluorophenyl)-6-isopropyl-2-[(n-methyl-n-methylsulfonyl)amino] Pyrimidinyl-5-yl-formyl

43. N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl-n-methyl-methanesulfonamide;4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxaldehyde

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 351.4 g/mol
Molecular Formula C16H18FN3O3S
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass351.10529078 g/mol
Monoisotopic Mass351.10529078 g/mol
Topological Polar Surface Area88.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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