C94H125BrCl6F6N32O16 — CID 162154282
6-amino-5-chloro-N-[1-(2-oxopropyl)piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-piperidin-3-ylpyrimidine-4-carboxamide;2-[3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidin-1-yl]acetic acid;6-amino-5-chloropyrimidine-4-carboxylic acid;1-bromopropan-2-one;tert-butyl 3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 3-aminopiperidine-1-carboxylate;3-(trifluoromethyl)aniline (PubChem CID 162154282) has the molecular formula C94H125BrCl6F6N32O16 and a molecular weight of 2365.85 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[1-(2-oxopropyl)piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-piperidin-3-ylpyrimidine-4-carboxamide;2-[3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidin-1-yl]acetic acid;6-amino-5-chloropyrimidine-4-carboxylic acid;1-bromopropan-2-one;tert-butyl 3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 3-aminopiperidine-1-carboxylate;3-(trifluoromethyl)aniline.
| Compound Name | 6-amino-5-chloro-N-[1-(2-oxopropyl)piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-piperidin-3-ylpyrimidine-4-carboxamide;2-[3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidin-1-yl]acetic acid;6-amino-5-chloropyrimidine-4-carboxylic acid;1-bromopropan-2-one;tert-butyl 3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 3-aminopiperidine-1-carboxylate;3-(trifluoromethyl)aniline |
|---|---|
| PubChem CID | 162154282 |
| Molecular Formula | C94H125BrCl6F6N32O16 |
| Molecular Weight | 2365.85 g/mol |
| Exact Mass | 2360.72 |
| IUPAC Name | 6-amino-5-chloro-N-[1-(2-oxopropyl)piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide;6-amino-5-chloro-N-piperidin-3-ylpyrimidine-4-carboxamide;2-[3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidin-1-yl]acetic acid;6-amino-5-chloropyrimidine-4-carboxylic acid;1-bromopropan-2-one;tert-butyl 3-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 3-aminopiperidine-1-carboxylate;3-(trifluoromethyl)aniline |
| SMILES | CC(=O)CBr.CC(=O)CN1CCCC(NC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.CC(C)(C)OC(=O)N1CCCC(NC(=O)c2ncnc(N)c2Cl)C1.Nc1cccc(C(F)(F)F)c1.Nc1ncnc(C(=O)NC2CCCN(CC(=O)Nc3cccc(C(F)(F)F)c3)C2)c1Cl.Nc1ncnc(C(=O)NC2CCCN(CC(=O)O)C2)c1Cl.Nc1ncnc(C(=O)NC2CCCNC2)c1Cl.Nc1ncnc(C(=O)O)c1Cl |
| InChI | InChI=1S/C19H20ClF3N6O2.C15H22ClN5O3.C13H18ClN5O2.C12H16ClN5O3.C10H14ClN5O.C10H20N2O2.C7H6F3N.C5H4ClN3O2.C3H5BrO/c20-15-16(25-10-26-17(15)24)18(31)28-13-5-2-6-29(8-13)9-14(30)27-12-4-1-3-11(7-12)19(21,22)23;1-15(2,3)24-14(23)21-6-4-5-9(7-21)20-13(22)11-10(16)12(17)19-8-18-11;1-8(20)5-19-4-2-3-9(6-19)18-13(21)11-10(14)12(15)17-7-16-11;13-9-10(15-6-16-11(9)14)12(21)17-7-2-1-3-18(4-7)5-8(19)20;11-7-8(14-5-15-9(7)12)10(17)16-6-2-1-3-13-4-6;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;8-7(9,10)5-2-1-3-6(11)4-5;6-2-3(5(10)11)8-1-9-4(2)7;1-3(5)2-4/h1,3-4,7,10,13H,2,5-6,8-9H2,(H,27,30)(H,28,31)(H2,24,25,26);8-9H,4-7H2,1-3H3,(H,20,22)(H2,17,18,19);7,9H,2-6H2,1H3,(H,18,21)(H2,15,16,17);6-7H,1-5H2,(H,17,21)(H,19,20)(H2,14,15,16);5-6,13H,1-4H2,(H,16,17)(H2,12,14,15);8H,4-7,11H2,1-3H3;1-4H,11H2;1H,(H,10,11)(H2,7,8,9);2H2,1H3 |
| InChIKey | ZLPQSCNDWTWNIG-UHFFFAOYSA-N |
| XLogP | 10.10 |
| TPSA | 727.01 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2365.85 |
| LogP ≤ 5 | 10.10 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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