SpectraBase Spectrum ID |
OIMLQ4cJs0 |
Name |
5-(4-Fluorophenyl)-1-methyl-3H,5H,6H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4,7-trione |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
290.081518390 u |
Formula |
C13H11FN4O3 |
InChI |
InChI=1S/C13H11FN4O3/c1-18-10-8(11(19)17-13(18)21)9(15-12(20)16-10)6-2-4-7(14)5-3-6/h2-5,9H,1H3,(H2,15,16,20)(H,17,19,21) |
InChIKey |
VMBDWXLGYUTBKZ-UHFFFAOYSA-N |
Molecular Weight |
290.254 g/mol |
SMILES |
C1(=CC=C(C=C1)C1C=2C(NC(N(C)C2NC(N1)=O)=O)=O)F |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963025 |