A1JEX
Summary
| Name: | [(3~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone |
| Formula: | C16 H14 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 294.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H14N4O2/c21-16(12-7-17-10-18-8-12)20-6-5-11(9-20)15-19-13-3-1-2-4-14(13)22-15/h1-4,7-8,10-11H,5-6,9H2/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | JUWYCARWXYZNFM-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(N1CC[C@@H](C1)c2oc3ccccc3n2)c4cncnc4 |
| SMILES | CACTVS | 3.385 | O=C(N1CC[CH](C1)c2oc3ccccc3n2)c4cncnc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(o2)[C@H]3CCN(C3)C(=O)c4cncnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(o2)C3CCN(C3)C(=O)c4cncnc4 |
