A1D5I
Summary
| Name: | 6-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-~{N}-(propylsulfamoyl)pyrimidin-4-amine |
| Synonyms: | Macitentan |
| Formula: | C19 H20 Br2 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 588.273 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-~{N}-(propylsulfamoyl)pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) |
| InChIKey | InChI | 1.06 | JGCMEBMXRHSZKX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3 |
| SMILES | CACTVS | 3.385 | CCCN[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)Br)c3ccc(cc3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)Br)c3ccc(cc3)Br |
