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Benzyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

View entire compound with spectra: 1 MS (GC)

Benzyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SpectraBase Compound ID K9dtwQLAZel
InChI InChI=1S/C29H26ClN5O4/c1-19-26(28(36)39-17-20-7-3-2-4-8-20)27(32-29(37)31-19)21-11-13-24(14-12-21)38-18-23-16-35(34-33-23)15-22-9-5-6-10-25(22)30/h2-14,16,27H,15,17-18H2,1H3,(H2,31,32,37)
InChIKey HBQPEBFUVNOIDW-UHFFFAOYSA-N
Mol Weight 544.01 g/mol
Molecular Formula C29H26ClN5O4
Exact Mass 543.167332 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J39JBix0XhD
Name Benzyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Appearance Light yellow solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 543.167332033 u
Formula C29H26ClN5O4
InChI InChI=1S/C29H26ClN5O4/c1-19-26(28(36)39-17-20-7-3-2-4-8-20)27(32-29(37)31-19)21-11-13-24(14-12-21)38-18-23-16-35(34-33-23)15-22-9-5-6-10-25(22)30/h2-14,16,27H,15,17-18H2,1H3,(H2,31,32,37)
InChIKey HBQPEBFUVNOIDW-UHFFFAOYSA-N
Ionization Type EI
Literature Reference DOI 10.1002/cbdv.202300054
Molecular Weight 544.011 g/mol
Quality 426
SMILES N1C(NC(C(C(=O)OCC2=CC=CC=C2)=C1C)C=1C=CC(=CC1)OCC=1N=NN(C1)CC1=CC=CC=C1Cl)=O
SPLASH splash10-004i-1910000000-9f37301a7c9361336695
Source of Spectrum CBD-20-SM25-9b (DOI: 10.1002/cbdv.202300054)
Thin-Layer Chromatography 0.73 (Petroleum ether/Ethyl acetate, 0.5:1), 0.48 (Chloroform/Methanol, 1:0.05)
Wiley ID 1911304