C106H143BrCl6F6N26O18 — CID 161088022
6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline (PubChem CID 161088022) has the molecular formula C106H143BrCl6F6N26O18 and a molecular weight of 2476.08 g/mol. Its IUPAC name is 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline.
| Compound Name | 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline |
|---|---|
| PubChem CID | 161088022 |
| Molecular Formula | C106H143BrCl6F6N26O18 |
| Molecular Weight | 2476.08 g/mol |
| Exact Mass | 2470.83 |
| IUPAC Name | 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline |
| SMILES | CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Nc1cccc(C(F)(F)F)c1.Nc1ncnc(C(=O)CC2CCCN(CC(=O)Cc3cccc(C(F)(F)F)c3)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCN(CC(=O)O)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCNC2)c1Cl.Nc1ncnc(C(=O)O)c1Cl |
| InChI | InChI=1S/C21H22ClF3N4O2.C17H25ClN4O3.C16H23ClN4O3.C13H17ClN4O3.C11H15ClN4O.C10H20N2O2.C7H6F3N.C6H11BrO2.C5H4ClN3O2/c22-18-19(27-12-28-20(18)26)17(31)9-14-4-2-6-29(10-14)11-16(30)8-13-3-1-5-15(7-13)21(23,24)25;1-17(2,3)25-13(24)9-22-6-4-5-11(8-22)7-12(23)15-14(18)16(19)21-10-20-15;1-16(2,3)24-15(23)21-6-4-5-10(8-21)7-11(22)13-12(17)14(18)20-9-19-13;14-11-12(16-7-17-13(11)15)9(19)4-8-2-1-3-18(5-8)6-10(20)21;12-9-10(15-6-16-11(9)13)8(17)4-7-2-1-3-14-5-7;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;1-6(2,3)9-5(8)4-7;6-2-3(5(10)11)8-1-9-4(2)7/h1,3,5,7,12,14H,2,4,6,8-11H2,(H2,26,27,28);10-11H,4-9H2,1-3H3,(H2,19,20,21);9-10H,4-8H2,1-3H3,(H2,18,19,20);7-8H,1-6H2,(H,20,21)(H2,15,16,17);6-7,14H,1-5H2,(H2,13,15,16);8H,4-7,11H2,1-3H3;1-4H,11H2;4H2,1-3H3;1H,(H,10,11)(H2,7,8,9) |
| InChIKey | UGUCOIXFJPUKTB-UHFFFAOYSA-N |
| XLogP | 17.23 |
| TPSA | 673.29 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2476.08 |
| LogP ≤ 5 | 17.23 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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