C85H82Cl6F5N23O8 — CID 158038858
4-chloro-2-(5-chloro-2-fluorophenyl)-N,N-dimethylpyrimidin-5-amine;2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-1H-pyrimidin-6-one;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 2-(dimethylamino)acetate (PubChem CID 158038858) has the molecular formula C85H82Cl6F5N23O8 and a molecular weight of 1861.45 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-fluorophenyl)-N,N-dimethylpyrimidin-5-amine;2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-1H-pyrimidin-6-one;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 2-(dimethylamino)acetate.
| Compound Name | 4-chloro-2-(5-chloro-2-fluorophenyl)-N,N-dimethylpyrimidin-5-amine;2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-1H-pyrimidin-6-one;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 2-(dimethylamino)acetate |
|---|---|
| PubChem CID | 158038858 |
| Molecular Formula | C85H82Cl6F5N23O8 |
| Molecular Weight | 1861.45 g/mol |
| Exact Mass | 1857.48 |
| IUPAC Name | 4-chloro-2-(5-chloro-2-fluorophenyl)-N,N-dimethylpyrimidin-5-amine;2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-1H-pyrimidin-6-one;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-methylpyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 2-(dimethylamino)acetate |
| SMILES | CN(C)c1cnc(-c2cc(Cl)ccc2F)[nH]c1=O.CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O.CNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N(C)C.COC(=O)CN(C)C.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N(C)C |
| InChI | InChI=1S/C19H18ClFN6O.C19H17ClFN5O2.C18H15ClFN5O2.C12H10Cl2FN3.C12H11ClFN3O.C5H11NO2/c1-22-19(28)13-9-23-7-6-15(13)25-18-16(27(2)3)10-24-17(26-18)12-8-11(20)4-5-14(12)21;1-26(2)16-10-23-17(12-8-11(20)4-5-14(12)21)25-18(16)24-15-6-7-22-9-13(15)19(27)28-3;1-25(2)15-9-22-16(11-7-10(19)3-4-13(11)20)24-17(15)23-14-5-6-21-8-12(14)18(26)27;1-18(2)10-6-16-12(17-11(10)14)8-5-7(13)3-4-9(8)15;1-17(2)10-6-15-11(16-12(10)18)8-5-7(13)3-4-9(8)14;1-6(2)4-5(7)8-3/h4-10H,1-3H3,(H,22,28)(H,23,24,25,26);4-10H,1-3H3,(H,22,23,24,25);3-9H,1-2H3,(H,26,27)(H,21,22,23,24);3-6H,1-2H3;3-6H,1-2H3,(H,15,16,18);4H2,1-3H3 |
| InChIKey | FICGTCHDUWXEPN-UHFFFAOYSA-N |
| XLogP | 16.94 |
| TPSA | 362.07 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1861.45 |
| LogP ≤ 5 | 16.94 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |