chempirical

Raltegravir

C20H21FN6O5CAS 518048-05-0444.42 g/mol

Open in Covalent MOL file
NNONHNONHFOHONO
AmideAryl halidePhenol

Properties

Molecular formula
C20H21FN6O5
Molar mass
444.42 g/mol
Exact mass
444.1557 Da
Melting point
216 °C
logP
1.49Crippen estimate
Polar surface area
155.7 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
6

Identifiers

CAS number
518048-05-0
SMILES
Cc1nnc(C(=O)NC(C)(C)c2nc(C(O)=NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIKey
CZFFBEXEKNGXKS-UHFFFAOYSA-N
InChI
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

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Names and synonyms

5 names
  • 4-Pyrimidinecarboxamide, N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-
  • N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide
  • N-(4-Fluorobenzyl)-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
  • 5-Hydroxy-2-[1-[[(5-Methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]-1-methylethyl]-N-(4-fluorobenzyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
  • RAL

Work with Raltegravir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide518048-03-862 % similar Phenylmethyl N-[1-[4-[[[(4-fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]carbamate518048-02-757 % similar Methyl 1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate888504-27-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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