A1BTP
Summary
| Name: | (3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione |
| Synonyms: | (3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, bound form |
| Formula: | C23 H18 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 410.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 3.1.0.0 | 5-(benzotriazol-1-yl)-3-isoquinolin-4-yl-6-methyl-1-prop-2-enyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC=1N(CC=C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C23H18N6O2/c1-3-12-27-15(2)21(29-19-11-7-6-10-18(19)25-26-29)22(30)28(23(27)31)20-14-24-13-16-8-4-5-9-17(16)20/h3-11,13-14H,1,12H2,2H3 |
| InChIKey | InChI | 1.06 | XABRTHMDLNMZPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45 |
| SMILES | CACTVS | 3.385 | CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1=C(C(=O)N(C(=O)N1CC=C)c2cncc3c2cccc3)n4c5ccccc5nn4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1=C(C(=O)N(C(=O)N1CC=C)c2cncc3c2cccc3)n4c5ccccc5nn4 |
