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8-[benzyl(methyl)amino]-7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

View entire compound with spectra: 2 NMR

8-[benzyl(methyl)amino]-7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
SpectraBase Compound ID JFWRqckp70n
InChI InChI=1S/C22H22ClN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12H,13-14H2,1-3H3
InChIKey IRPCFZNHNAZXEL-UHFFFAOYSA-N
Mol Weight 423.9 g/mol
Molecular Formula C22H22ClN5O2
Exact Mass 423.146203 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1C43kCnMI11
Name 8-[Benzyl(methyl)amino]-7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.146202666 u
Formula C22H22ClN5O2
InChI InChI=1S/C22H22ClN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12H,13-14H2,1-3H3
InChIKey IRPCFZNHNAZXEL-UHFFFAOYSA-N
Molecular Weight 423.904 g/mol
SMILES C12=C(N(CC=3C=CC(=CC3)Cl)C(=N1)N(CC=1C=CC=CC1)C)C(=O)N(C(N2C)=O)C