A1BVT
Summary
| Name: | (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione |
| Synonyms: | (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione bound form |
| Formula: | C28 H19 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 506.942 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 3.1.0.0 | 5-(benzotriazol-1-yl)-6-(3-chlorophenyl)-3-isoquinolin-4-yl-1-prop-2-enyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cccc(c1)C=1N(CC=C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C28H19ClN6O2/c1-2-14-33-25(18-9-7-10-20(29)15-18)26(35-23-13-6-5-12-22(23)31-32-35)27(36)34(28(33)37)24-17-30-16-19-8-3-4-11-21(19)24/h2-13,15-17H,1,14H2 |
| InChIKey | InChI | 1.06 | GHMBRMVREZRIQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC=C)c5cncc6ccccc56 |
| SMILES | CACTVS | 3.385 | Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC=C)c5cncc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C=CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C=CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl |
