C98H96Cl4F3N21O8 — CID 159089471
6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid (PubChem CID 159089471) has the molecular formula C98H96Cl4F3N21O8 and a molecular weight of 1894.79 g/mol. Its IUPAC name is 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid.
| Compound Name | 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid |
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| PubChem CID | 159089471 |
| Molecular Formula | C98H96Cl4F3N21O8 |
| Molecular Weight | 1894.79 g/mol |
| Exact Mass | 1891.65 |
| IUPAC Name | 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid |
| SMILES | Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1cccc(C(=O)O)c1.NC(N)=Nc1ccc(Cl)cc1 |
| InChI | InChI=1S/C28H23ClF3N5O.C20H18ClN5O2.C20H20ClN5.C15H19N3O3.C8H8O2.C7H8ClN3/c1-17-5-8-23(34-26(38)18-3-2-4-20(13-18)28(30,31)32)14-25(17)37-12-11-24-19(16-37)15-33-27(36-24)35-22-9-6-21(29)7-10-22;1-13-2-7-17(26(27)28)10-19(13)25-9-8-18-14(12-25)11-22-20(24-18)23-16-5-3-15(21)4-6-16;1-13-2-5-16(22)10-19(13)26-9-8-18-14(12-26)11-23-20(25-18)24-17-6-3-15(21)4-7-17;1-11-4-5-13(18(20)21)8-14(11)17-7-6-15(19)12(10-17)9-16(2)3;1-6-3-2-4-7(5-6)8(9)10;8-5-1-3-6(4-2-5)11-7(9)10/h2-10,13-15H,11-12,16H2,1H3,(H,34,38)(H,33,35,36);2-7,10-11H,8-9,12H2,1H3,(H,22,23,24);2-7,10-11H,8-9,12,22H2,1H3,(H,23,24,25);4-5,8-9H,6-7,10H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H4,9,10,11)/b;;;12-9-;; |
| InChIKey | KBWINGDFQWDCMH-XUXKORCXSA-N |
| XLogP | 21.06 |
| TPSA | 389.80 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1894.79 |
| LogP ≤ 5 | 21.06 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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