ZD9
Summary
| Name: | 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one |
| Formula: | C14 H15 N3 O |
| Formal charge: | 0 |
| Formula weight: | 241.288 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one |
| OpenEye OEToolkits | 1.7.2 | 2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-3H-quinazolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC |
| InChI | InChI | 1.03 | InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18) |
| InChIKey | InChI | 1.03 | VHJQNTIPWBTKDM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C |
| SMILES | CACTVS | 3.370 | CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC#CNCc1cc2c(cc1C)N=C(NC2=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC#CNCc1cc2c(cc1C)N=C(NC2=O)C |
