![1-[4-(2-Pyrimidyl)-1-piperazinyl]-1,3-butandione](/api/spectrum/KIrTSwwmzTs/structure.png?h=300&w=458 "1-[4-(2-Pyrimidyl)-1-piperazinyl]-1,3-butandione")
| SpectraBase Compound ID | HkKz12FSokY |
|---|---|
| InChI | InChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3 |
| InChIKey | PMWSNEJBNSBQFL-UHFFFAOYSA-N |
| Mol Weight | 248.29 g/mol |
| Molecular Formula | C12H16N4O2 |
| Exact Mass | 248.127326 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KIrTSwwmzTs |
|---|---|
| Name | 1-[4-(2-Pyrimidyl)-1-piperazinyl]-1,3-butandione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.127325769 u |
| Formula | C12H16N4O2 |
| InChI | InChI=1S/C12H16N4O2/c1-10(17)9-11(18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3 |
| InChIKey | PMWSNEJBNSBQFL-UHFFFAOYSA-N |
| Molecular Weight | 248.286 g/mol |
| SMILES | C(CC(C)=O)(=O)N1CCN(CC1)C=1N=CC=CN1 |