1-(Phenylmethyl)-7-(2-pyridinyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

SpectraBase Compound ID	22fa1yF5B6w
InChI	InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33)
InChIKey	KMUSEIBRPWHHJH-UHFFFAOYSA-N Google Search
Mol Weight	469.35 g/mol
Molecular Formula	C20H13F6N5O2
Exact Mass	469.097344 g/mol

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SpectraBase Spectrum ID	3iarsQWPqDO
Name	1-(Phenylmethyl)-7-(2-pyridinyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[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	469.097343655 u
Formula	C20H13F6N5O2
InChI	InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33)
InChIKey	KMUSEIBRPWHHJH-UHFFFAOYSA-N
Molecular Weight	469.347 g/mol
SMILES	C1(C2=C(N(CC3=CC=CC=C3)C(NC2=O)=O)NC(=N1)C1=NC=CC=C1)(C(F)(F)F)C(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR)	0.921572