CAS 147118-37-4

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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

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 Formula	C₁₆H₁₈FN₃O₃S
Molecular Weight	351.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	351.10529078 g/mol
Monoisotopic Mass	351.10529078 g/mol
Topological Polar Surface Area	88.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	529
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