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    2D Structure
    Also known as: Wr99210, 47326-86-3, Wr-99210, 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-, Brl 6231, Chembl129788
    Molecular Formula
    C14H18Cl3N5O2
    Molecular Weight
    394.7  g/mol
    InChI Key
    MJZJYWCQPMNPRM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
    2.1.2 InChI
    InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
    2.1.3 InChI Key
    MJZJYWCQPMNPRM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4,6-diamino-(1,2-dihydro)-2,2-dimethyl-1-(2,4,5-trichlorophenoxypropyloxy)-1,3,5-triazine.hcl

    2. Brl 51084

    3. Brl 6231

    4. Brl 6231hydrochloride

    5. Brl 6231mono-hydrobromide

    6. Brl-51084

    7. Brl-6231

    8. Unspecified Hcl Of Brl 6231

    9. Wr 99210

    10. Wr-99210

    11. Wr99210-hcl

    2.2.2 Depositor-Supplied Synonyms

    1. Wr99210

    2. 47326-86-3

    3. Wr-99210

    4. 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-

    5. Brl 6231

    6. Chembl129788

    7. Wr 99210

    8. 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

    9. 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)-propoxy)-1,3,5-triazine-2 ,4-diamine

    10. 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

    11. 6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,6-dihydro-1,3,5-triazine-2,4-diamine

    12. 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-

    13. Wra

    14. Brn 0629517

    15. Wr-99,210

    16. 1-(2',4',5'-trichlorophenoxypropoxy)-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine

    17. 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-triazine-2,4-diamine, Monohydrochloride

    18. Schembl8635467

    19. Bdbm18793

    20. Dtxsid30952947

    21. Xba32686

    22. Zinc3581056

    23. Wr-99209 (*hydrogen Bromide*)

    24. Brl 6231 (*monohydrogen Chloride*)

    25. Db08734

    26. 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazinane-2,4-diimine

    27. 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-[(2,4,5-trichlorophenoxy)propyloxy]-1,3,5-triazine

    28. Hy-116387

    29. Cs-0065315

    30. Q27467334

    31. 2,2-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-4,6-diamine

    32. 4-imino-6,6-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1h-1,3,5-triazin-2-amine

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 394.7 g/mol
    Molecular Formula C14H18Cl3N5O2
    XLogP32.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass393.052608 g/mol
    Monoisotopic Mass393.052608 g/mol
    Topological Polar Surface Area98.5 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity503
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Folic Acid Antagonists

    Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033) (See all compounds classified as Folic Acid Antagonists.)

    Antimalarials

    Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585) (See all compounds classified as Antimalarials.)