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Benzyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol4-yl)methoxy)phenyl)-6-methyl-2-thioxo-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-triazol4-yl)methoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SpectraBase Compound ID 4FMgp81hp8u
InChI InChI=1S/C29H26ClN5O3S/c1-19-26(28(36)38-17-20-7-3-2-4-8-20)27(32-29(39)31-19)21-11-13-24(14-12-21)37-18-23-16-35(34-33-23)15-22-9-5-6-10-25(22)30/h2-14,16,27H,15,17-18H2,1H3,(H2,31,32,39)
InChIKey PXBSCDGEJYZOSF-UHFFFAOYSA-N
Mol Weight 560.07 g/mol
Molecular Formula C29H26ClN5O3S
Exact Mass 559.144489 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LpceHBoJsp4
Name Benzyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol4-yl)methoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Appearance Light yellow solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.144488588 u
Formula C29H26ClN5O3S
InChI InChI=1S/C29H26ClN5O3S/c1-19-26(28(36)38-17-20-7-3-2-4-8-20)27(32-29(39)31-19)21-11-13-24(14-12-21)37-18-23-16-35(34-33-23)15-22-9-5-6-10-25(22)30/h2-14,16,27H,15,17-18H2,1H3,(H2,31,32,39)
InChIKey PXBSCDGEJYZOSF-UHFFFAOYSA-N
Ionization Type EI
Literature Reference DOI 10.1002/cbdv.202300054
Molecular Weight 560.072 g/mol
Quality 766
SMILES N1C(NC(C(C(=O)OCC2=CC=CC=C2)=C1C)C=1C=CC(=CC1)OCC=1N=NN(C1)CC1=CC=CC=C1Cl)=S
SPLASH splash10-004i-2940000000-8f019dc624cde8f103dc
Source of Spectrum CBD-20-SM28-9f (DOI: 10.1002/cbdv.202300054)
Thin-Layer Chromatography 0.71 (Petroleum ether/Ethyl acetate, 0.5:1), 0.49 (Chloroform/Methanol, 1:0.05)
Wiley ID 1911308