H4U
Summary
| Name: | 6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine |
| Formula: | C20 H28 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 412.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 2.0.7 | 6-ethyl-5-[4-[3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]phenoxy]butoxy]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCCOc1cccc(CCCc2nnn[NH]2)c1 |
| InChI | InChI | 1.03 | InChI=1S/C20H28N8O2/c1-2-16-18(19(21)24-20(22)23-16)30-12-4-3-11-29-15-9-5-7-14(13-15)8-6-10-17-25-27-28-26-17/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H4,21,22,23,24)(H,25,26,27,28) |
| InChIKey | InChI | 1.03 | QSPOUTDHJRMRRP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCc3[nH]nnn3)c2 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCc3[nH]nnn3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[nH]nnn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[nH]nnn3 |
