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    CAS 518048-03-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 518048-03-8, 2-(2-aminopropan-2-yl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Raltegravir amine, 2-(2-aminopropan-2-yl)-n-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide, 5u1a5s652k, 2-(1-amino-1-methylethyl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carbox
    Molecular Formula
    C16H19FN4O3
    Molecular Weight
    334.35  g/mol
    InChI Key
    AQLZTHZLYFFVIJ-UHFFFAOYSA-N
    FDA UNII
    5U1A5S652K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
    2.1.2 InChI
    InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
    2.1.3 InChI Key
    AQLZTHZLYFFVIJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)N
    2.2 Other Identifiers
    2.2.1 UNII
    5U1A5S652K
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 518048-03-8

    2. 2-(2-aminopropan-2-yl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

    3. Raltegravir Amine

    4. 2-(2-aminopropan-2-yl)-n-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

    5. 5u1a5s652k

    6. 2-(1-amino-1-methylethyl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carbox

    7. 2-(2-aminopropan-2-yl)-n-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

    8. 2-(1-amino-1-methyl-ethyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro-pyrimidine-4-carboxylic Acid 4-fluoro-benzylamide

    9. Des(5-methyl-1,3,4-oxadiazole-2-carbonyl)raltegravir

    10. 4-pyrimidinecarboxamide, 2-(1-amino-1-methylethyl)-n-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-

    11. 2-(2-aminopropan-2-yl)-n-((4-fluorophenyl)methyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

    12. Unii-5u1a5s652k

    13. Schembl1151004

    14. Ammd00036

    15. Dtxsid50716265

    16. Bcp11621

    17. Mfcd10698741

    18. Zb1810

    19. Zinc21299550

    20. Akos015899148

    21. Ac-1805

    22. Am85799

    23. Cs-w000543

    24. Ds-1539

    25. Sb57948

    26. 2-(2-aminopropan-2-yl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihy Dropyrimidine-4-carboxami

    27. 2-(2-aminopropan-2-yl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxami

    28. Ft-0661911

    29. Raltegravir Impurity A [ep Impurity]

    30. 048a038

    31. A852177

    32. J-505521

    33. Raltegravir Potassium Impurity A [ep Impurity]

    34. Raltegravir Impurity, Raltegravir Amine [usp Impurity]

    35. 2-(1-amino-1-methyl-ethyl)-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic Acid 4-fluoro-benzylamide

    36. 2-(1-amino-1-methylethyl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine4-carboxamide

    37. 2-(2-amino-2-propyl)-n-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

    2.4 Create Date
    2011-12-26
    3 Chemical and Physical Properties
    Molecular Weight 334.35 g/mol
    Molecular Formula C16H19FN4O3
    XLogP30.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass334.14411864 g/mol
    Monoisotopic Mass334.14411864 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity592
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1