9RR
Summary
| Name: | 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine) |
| Formula: | C27 H32 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 500.595 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine) |
| OpenEye OEToolkits | 2.0.6 | 5-[4-[3-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]phenoxy]propoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(CC)nc(nc4N)N |
| InChI | InChI | 1.03 | InChI=1S/C27H32N8O2/c1-3-20-22(24(28)34-26(30)32-20)16-6-10-18(11-7-16)36-14-5-15-37-19-12-8-17(9-13-19)23-21(4-2)33-27(31)35-25(23)29/h6-13H,3-5,14-15H2,1-2H3,(H4,28,30,32,34)(H4,29,31,33,35) |
| InChIKey | InChI | 1.03 | CWKNXRKHGBGSLU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC |
