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    CAS 147118-37-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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