1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

SpectraBase Compound ID	H8XIIHaKBxs
InChI	InChI=1S/C20H21N5O2/c1-13-5-3-7-17(14(13)2)25-18-16(19(26)23-20(25)27)11-24(12-22-18)10-15-6-4-8-21-9-15/h3-9,22H,10-12H2,1-2H3,(H,23,26,27)
InChIKey	WVKQLQPQEKTSJP-UHFFFAOYSA-N Google Search
Mol Weight	363.42 g/mol
Molecular Formula	C20H21N5O2
Exact Mass	363.169525 g/mol

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SpectraBase Spectrum ID	5W28SoumBFc
Name	1-(2,3-Dimethylphenyl)-6-(pyridin-3-ylmethyl)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4-dione
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	363.169524934 u
Formula	C20H21N5O2
InChI	InChI=1S/C20H21N5O2/c1-13-5-3-7-17(14(13)2)25-18-16(19(26)23-20(25)27)11-24(12-22-18)10-15-6-4-8-21-9-15/h3-9,22H,10-12H2,1-2H3,(H,23,26,27)
InChIKey	WVKQLQPQEKTSJP-UHFFFAOYSA-N
Molecular Weight	363.421 g/mol
SMILES	C1=CN=CC(CN2CNC=3N(C(NC(=O)C3C2)=O)C=2C(=C(C)C=CC2)C)=C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.955479