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    CAS 330785-84-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 330785-84-7, 5-pyrimidinecarboxylic acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)- 1-pyrrolidinyl]-, (s)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine, 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid, Schembl1679522, Dtxsid50736468
    Molecular Formula
    C18H21ClN4O4
    Molecular Weight
    392.8  g/mol
    InChI Key
    KJYHORVTWSYSQP-LBPRGKRZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1
    2.1.3 InChI Key
    KJYHORVTWSYSQP-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCCC3CO)Cl
    2.1.5 Isomeric SMILES
    COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 330785-84-7

    2. 5-pyrimidinecarboxylic Acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2s)-2-(hydroxymethyl)- 1-pyrrolidinyl]-

    3. (s)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine

    4. 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic Acid

    5. Schembl1679522

    6. Dtxsid50736468

    7. Amy22103

    8. Mfcd18072441

    9. Zinc95830664

    10. Akos022175110

    11. Ds-6515

    12. Ac-27746

    13. Cs-0150580

    14. C74690

    15. A854819

    16. J-517940

    17. (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylicacid

    18. (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine Carboxylic Acid

    19. 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2s)-2-(hydroxymethyl)pyrrolidine-1-yl]pyrimidine-5-carboxylic Acid

    20. 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2s)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 392.8 g/mol
    Molecular Formula C18H21ClN4O4
    XLogP33
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass392.1251329 g/mol
    Monoisotopic Mass392.1251329 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity500
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1