JDB
Summary
| Name: | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula: | C18 H16 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 340.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-(7-methoxynaphthalen-2-yl)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)CCc3cc2cc(OC)ccc2cc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24) |
| InChIKey | InChI | 1.03 | BIZXBPHEWFJZCA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1 |
| SMILES | CACTVS | 3.370 | COc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O |
