XG9
Summary
| Name: | 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine |
| Formula: | C16 H19 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 290.788 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine |
| OpenEye OEToolkits | 2.0.7 | 4-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenoxy)methyl]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(Cl)c(C)cc1OCc1ccncn1 |
| InChI | InChI | 1.06 | InChI=1S/C16H19ClN2O/c1-11-7-15(13(8-14(11)17)16(2,3)4)20-9-12-5-6-18-10-19-12/h5-8,10H,9H2,1-4H3 |
| InChIKey | InChI | 1.06 | PQGHKSKSASEMKX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(OCc2ccncn2)c(cc1Cl)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1cc(OCc2ccncn2)c(cc1Cl)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccncn2 |
