VFF
Summary
| Name: | methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate |
| Formula: | C17 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 308.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H16N4O2/c1-23-16(22)12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(18)21-17(19)20-14/h5-8,10H,2-3H2,1H3,(H4,18,19,20,21) |
| InChIKey | InChI | 1.06 | VQXXOXYFIZOZAI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1ccc(cc1)c2c(c(nc(n2)N)N)C#CC3CC3 |
