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

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Methyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SpectraBase Compound ID 3Vru7J58CHV
InChI InChI=1S/C23H22ClN5O3S/c1-14-20(22(30)31-2)21(26-23(33)25-14)15-7-9-18(10-8-15)32-13-17-12-29(28-27-17)11-16-5-3-4-6-19(16)24/h3-10,12,21H,11,13H2,1-2H3,(H2,25,26,33)
InChIKey GRNYMQXZOZYJCV-UHFFFAOYSA-N
Mol Weight 483.97 g/mol
Molecular Formula C23H22ClN5O3S
Exact Mass 483.113188 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3iqPDJXnBab
Name Methyl 4-(4-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-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 483.113188459 u
Formula C23H22ClN5O3S
InChI InChI=1S/C23H22ClN5O3S/c1-14-20(22(30)31-2)21(26-23(33)25-14)15-7-9-18(10-8-15)32-13-17-12-29(28-27-17)11-16-5-3-4-6-19(16)24/h3-10,12,21H,11,13H2,1-2H3,(H2,25,26,33)
InChIKey GRNYMQXZOZYJCV-UHFFFAOYSA-N
Ionization Type EI
Literature Reference DOI 10.1002/cbdv.202300054
Molecular Weight 483.974 g/mol
Quality 441
SMILES N1C(NC(C(C(=O)OC)=C1C)C=1C=CC(=CC1)OCC=1N=NN(C1)CC1=CC=CC=C1Cl)=S
SPLASH splash10-004i-1910000000-2c786e5ca75a1d83630c
Source of Spectrum CBD-20-SM26-9c (DOI: 10.1002/cbdv.202300054)
Thin-Layer Chromatography 0.68 (Petroleum ether/Ethyl acetate, 0.5:1), 0.44 (Chloroform/Methanol, 1:0.05)
Wiley ID 1911305