YTV
Summary
| Name: | 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione |
| Formula: | C25 H23 Cl N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 494.927 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 2.0.7 | 5-[5-[3-chloranyl-5-(3-methyl-3-oxidanyl-butoxy)phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(O)CCOc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O |
| InChI | InChI | 1.03 | InChI=1S/C25H23ClN4O5/c1-25(2,34)5-7-35-19-9-15(8-17(26)11-19)20-10-16(21-13-28-24(33)29-22(21)31)14-30(23(20)32)18-4-3-6-27-12-18/h3-4,6,8-14,34H,5,7H2,1-2H3,(H2,28,29,31,33) |
| InChIKey | InChI | 1.03 | JKRQOBZCXCNDAL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O |
| SMILES | CACTVS | 3.385 | CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O |
