A1DUD
Summary
| Name: | 2-{(2S)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl}propan-2-ol |
| Formula: | C12 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 236.313 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-{(2S)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl}propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(2~{S})-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1CCCN1c1ncnc(NC)c1 |
| InChI | InChI | 1.06 | InChI=1S/C12H20N4O/c1-12(2,17)9-5-4-6-16(9)11-7-10(13-3)14-8-15-11/h7-9,17H,4-6H2,1-3H3,(H,13,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | IBQSUVDGXJBVIK-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[C@H]2C(C)(C)O |
| SMILES | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[CH]2C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H]1CCCN1c2cc(ncn2)NC)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C1CCCN1c2cc(ncn2)NC)O |
