Y29
Summary
| Name: | 2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one |
| Formula: | C13 H12 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 289.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-chlorophenyl)amino]-7,9-dimethyl-purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)Nc1ncc2c(n1)N(C)C(=O)N2C |
| InChI | InChI | 1.06 | InChI=1S/C13H12ClN5O/c1-18-10-7-15-12(17-11(10)19(2)13(18)20)16-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H,15,16,17) |
| InChIKey | InChI | 1.06 | YVZNBVGHWAPOQZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2cnc(nc2N(C1=O)C)Nc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cnc(nc2N(C1=O)C)Nc3ccc(cc3)Cl |
