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    Emivirine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Coactinon, 149950-60-7, Mkc-442, I-ebu, 6-benzyl-1-(ethoxymethyl)-5-isopropyluracil, 6-benzyl-1-ethoxymethyl-5-isopropyl uracil
    Molecular Formula
    C17H22N2O3
    Molecular Weight
    302.37  g/mol
    InChI Key
    MLILORUFDVLTSP-UHFFFAOYSA-N
    FDA UNII
    X87G8IX72O
    Emivirine is a non-nucleoside reverse transcriptase inhibitor. Emivirine has a structure typical of a nucleoside analog but has been shown to bind directly to the reverse transcriptase and act as an NNRTI. However, it is no longer in development due to the fact that it causes an increasingly rapid breakdown of other drugs metabolized by the cytochrome P450 enzyme.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
    2.1.2 InChI
    InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
    2.1.3 InChI Key
    MLILORUFDVLTSP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    X87G8IX72O
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-2,4(1h,3h)-pyrimidinedione

    2. 6-benzyl-1-(ethoxymethyl)-5-isopropyluracil

    3. 6-benzyl-1-ethoxymethyl-5-isopropyluracil

    4. Mkc 442

    5. Mkc-442

    2.3.2 Depositor-Supplied Synonyms

    1. Coactinon

    2. 149950-60-7

    3. Mkc-442

    4. I-ebu

    5. 6-benzyl-1-(ethoxymethyl)-5-isopropyluracil

    6. 6-benzyl-1-ethoxymethyl-5-isopropyl Uracil

    7. 6-benzyl-1-(ethoxymethyl)-5-isopropylpyrimidine-2,4(1h,3h)-dione

    8. 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-2,4(1h,3h)-pyrimidinedione

    9. Chembl35033

    10. X87g8ix72o

    11. Chebi:44143

    12. Hept Deriv.

    13. 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil

    14. 2,4(1h,3h)-pyrimidinedione, 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-

    15. 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1h,3h)-dione

    16. 1etome6bz5i-pr-u

    17. Emivirine [usan:inn]

    18. 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1h,3h)-dione

    19. 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1h,3h)-dione

    20. Drg-0302

    21. Unii-x87g8ix72o

    22. Coactinon (tm)

    23. Coactinon (tn)

    24. 1rt1

    25. Emivirine [inn]

    26. 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

    27. Emivirine (usan/inn)

    28. Emivirine [usan]

    29. Emivirine [mart.]

    30. Emivirine [who-dd]

    31. Schembl140546

    32. Bdbm2337

    33. Dtxsid80164437

    34. Zinc1536588

    35. Akos015913753

    36. Db08188

    37. Sb58684

    38. Hy-15353

    39. 6-benzyl-1-ethoxymethyl-5-isopropyluracil

    40. Cs-0005980

    41. D01055

    42. Q906062

    43. 6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione

    44. 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 302.37 g/mol
    Molecular Formula C17H22N2O3
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass302.16304257 g/mol
    Monoisotopic Mass302.16304257 g/mol
    Topological Polar Surface Area58.6 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity451
    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

    Reverse Transcriptase Inhibitors

    Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template. (See all compounds classified as Reverse Transcriptase Inhibitors.)

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