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(4,6-Diphenyl-pyrimidin-2-ylsulfanyl)-acetic acid benzylcarbamoyl-methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(4,6-Diphenyl-pyrimidin-2-ylsulfanyl)-acetic acid benzylcarbamoyl-methyl ester
SpectraBase Compound ID 3YTdJSNgi3L
InChI InChI=1S/C27H23N3O3S/c31-25(28-17-20-10-4-1-5-11-20)18-33-26(32)19-34-27-29-23(21-12-6-2-7-13-21)16-24(30-27)22-14-8-3-9-15-22/h1-16H,17-19H2,(H,28,31)
InChIKey WLQZUTFGVHTVOJ-UHFFFAOYSA-N
Mol Weight 469.56 g/mol
Molecular Formula C27H23N3O3S
Exact Mass 469.146013 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1VnQR0RTMor
Name (4,6-Diphenyl-pyrimidin-2-ylsulfanyl)-acetic acid benzylcarbamoyl-methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 469.146012784 u
Formula C27H23N3O3S
InChI InChI=1S/C27H23N3O3S/c31-25(28-17-20-10-4-1-5-11-20)18-33-26(32)19-34-27-29-23(21-12-6-2-7-13-21)16-24(30-27)22-14-8-3-9-15-22/h1-16H,17-19H2,(H,28,31)
InChIKey WLQZUTFGVHTVOJ-UHFFFAOYSA-N
Molecular Weight 469.559 g/mol
SMILES C=1(N=C(C=2C=CC=CC2)C=C(N1)C1=CC=CC=C1)SCC(=O)OCC(NCC1=CC=CC=C1)=O