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    CAS 330785-81-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ec 801-713-7, Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate, 801-713-7, 330785-81-4, Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate, (5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-,ethyl ester)
    Molecular Formula
    C16H18ClN3O3S
    Molecular Weight
    367.9  g/mol
    InChI Key
    WLOQDGSMJNYRRC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
    2.1.2 InChI
    InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
    2.1.3 InChI Key
    WLOQDGSMJNYRRC-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ec 801-713-7

    2. Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate

    3. 801-713-7

    4. 330785-81-4

    5. Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate

    6. (5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-,ethyl Ester)

    7. Ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

    8. Ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate

    9. 5-pyrimidinecarboxylicacid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, Ethyl Ester

    10. Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylthio)pyrimidine-5-carboxylate

    11. 4-(3-chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidine

    12. Wloqdgsmjnyrrc-uhfffaoysa-n

    13. Mfcd17012695

    14. Schembl1679801

    15. Dtxsid50621709

    16. Bcp28333

    17. Cs-m2880

    18. Akos015919121

    19. Ge-0212

    20. Sb57958

    21. Ethyl 4-(3-chloro-4-methoxybenzylamino)-2-(methylthio)pyrimidine-5-carboxylate

    22. Da-21742

    23. Ns00007376

    24. 2-methylthio-4-(3-chloro-4-methoxybenzylamino)-5-ethoxycarbonylpyrimidine

    25. 2-methylthio-5-ethoxycarbonyl-4-(3-chloro-4-methoxybenzylamino)pyrimidine

    26. Ethyl4-((3-chloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 367.9 g/mol
    Molecular Formula C16H18ClN3O3S
    XLogP34.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area98.6
    Heavy Atom Count24
    Formal Charge0
    Complexity405
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1