2RO
Summary
| Name: | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula: | C17 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 316.352 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(4-tert-butylphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23) |
| InChIKey | InChI | 1.03 | SSILBIHZUGTHHN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1 |
| SMILES | CACTVS | 3.370 | CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O |
