CAS 518048-03-8

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BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 15 Related Intermediates

2 Suppliers
2 End Use APIs
15 Related Intermediates

Chemistry

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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

CAS 518048-03-8

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 Formula	C₁₆H₁₉FN₄O₃
Molecular Weight	334.35 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	334.14411864 g/mol
Monoisotopic Mass	334.14411864 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1