YI9
Summary
| Name: | 6-(octylamino)pyrimidine-2,4(3H,5H)-dione |
| Formula: | C12 H21 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 239.314 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(octylamino)pyrimidine-2,4(3H,5H)-dione |
| OpenEye OEToolkits | 2.0.7 | 6-(octylamino)-5~{H}-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=C(NCCCCCCCC)CC(=O)N1 |
| InChI | InChI | 1.06 | InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h2-9H2,1H3,(H2,13,14,15,16,17) |
| InChIKey | InChI | 1.06 | PNPWQWFLXGGIRQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCNC1=NC(=O)NC(=O)C1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCNC1=NC(=O)NC(=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCNC1=NC(=O)NC(=O)C1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCNC1=NC(=O)NC(=O)C1 |
