C147H159ClF9N25O20 — CID 159741071
tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-cyano-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;methane;2-methoxy-5-(trifluoromethyl)aniline;N'-[2-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]methanediamine;4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159741071) has the molecular formula C147H159ClF9N25O20 and a molecular weight of 2802.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-cyano-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;methane;2-methoxy-5-(trifluoromethyl)aniline;N'-[2-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]methanediamine;4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-amine;2,2,2-trifluoroacetaldehyde.
| Compound Name | tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-cyano-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;methane;2-methoxy-5-(trifluoromethyl)aniline;N'-[2-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]methanediamine;4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-amine;2,2,2-trifluoroacetaldehyde |
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| PubChem CID | 159741071 |
| Molecular Formula | C147H159ClF9N25O20 |
| Molecular Weight | 2802.48 g/mol |
| Exact Mass | 2800.17 |
| IUPAC Name | tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-chloro-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-(2-cyano-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate;tert-butyl N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate;methane;2-methoxy-5-(trifluoromethyl)aniline;N'-[2-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-yl]methanediamine;4-[6-methyl-2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxynaphthalen-1-amine;2,2,2-trifluoroacetaldehyde |
| SMILES | C.COc1ccc(C(F)(F)F)cc1N.COc1ccc(C(F)(F)F)cc1NCNc1ccc(Oc2cc(C)nc(CN3CCOCC3)n2)c2ccccc12.Cc1cc(Oc2ccc(N)c3ccccc23)nc(CN2CCOCC2)n1.Cc1cc(Oc2ccc(NC(=O)OC(C)(C)C)c3ccccc23)nc(C#N)n1.Cc1cc(Oc2ccc(NC(=O)OC(C)(C)C)c3ccccc23)nc(CN)n1.Cc1cc(Oc2ccc(NC(=O)OC(C)(C)C)c3ccccc23)nc(CN2CCOCC2)n1.Cc1cc(Oc2ccc(NC(=O)OC(C)(C)C)c3ccccc23)nc(Cl)n1.O=CC(F)(F)F |
| InChI | InChI=1S/C29H30F3N5O3.C25H30N4O4.C21H24N4O3.C21H20N4O3.C20H20ClN3O3.C20H22N4O2.C8H8F3NO.C2HF3O.CH4/c1-19-15-28(36-27(35-19)17-37-11-13-39-14-12-37)40-25-10-8-23(21-5-3-4-6-22(21)25)33-18-34-24-16-20(29(30,31)32)7-9-26(24)38-2;1-17-15-23(28-22(26-17)16-29-11-13-31-14-12-29)32-21-10-9-20(18-7-5-6-8-19(18)21)27-24(30)33-25(2,3)4;2*1-13-11-19(25-18(12-22)23-13)27-17-10-9-16(14-7-5-6-8-15(14)17)24-20(26)28-21(2,3)4;1-12-11-17(24-18(21)22-12)26-16-10-9-15(13-7-5-6-8-14(13)16)23-19(25)27-20(2,3)4;1-14-12-20(23-19(22-14)13-24-8-10-25-11-9-24)26-18-7-6-17(21)15-4-2-3-5-16(15)18;1-13-7-3-2-5(4-6(7)12)8(9,10)11;3-2(4,5)1-6;/h3-10,15-16,33-34H,11-14,17-18H2,1-2H3;5-10,15H,11-14,16H2,1-4H3,(H,27,30);5-11H,12,22H2,1-4H3,(H,24,26);5-11H,1-4H3,(H,24,26);5-11H,1-4H3,(H,23,25);2-7,12H,8-11,13,21H2,1H3;2-4H,12H2,1H3;1H;1H4 |
| InChIKey | NCLPQQQMHQURAT-UHFFFAOYSA-N |
| XLogP | 33.02 |
| TPSA | 562.23 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2802.48 |
| LogP ≤ 5 | 33.02 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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