C90H121N25O12S5 — CID 158616952
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 158616952) has the molecular formula C90H121N25O12S5 and a molecular weight of 1905.46 g/mol. Its IUPAC name is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide.
| Compound Name | dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide |
|---|---|
| PubChem CID | 158616952 |
| Molecular Formula | C90H121N25O12S5 |
| Molecular Weight | 1905.46 g/mol |
| Exact Mass | 1903.82 |
| IUPAC Name | dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethyl-6-methylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridine-2-carboxamide |
| SMILES | CCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccccc2)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C(N)=O)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)ccn1.Cc1cccc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1 |
| InChI | InChI=1S/C20H28N6O3S.C18H24N6O3S.C18H24N4O2S.C17H23N5O2S.C17H22N4O2S/c1-6-21-20(27)16-10-15(9-13(2)22-16)19-23-17(25-30(4,5)28)11-18(24-19)26-7-8-29-12-14(26)3;1-11-7-13(8-14(20-11)17(19)25)18-21-15(23-28(3,4)26)9-16(22-18)24-5-6-27-10-12(24)2;1-13-6-5-7-15(10-13)18-19-16(21-25(3,4)23)11-17(20-18)22-8-9-24-12-14(22)2;1-12-9-14(5-6-18-12)17-19-15(21-25(3,4)23)10-16(20-17)22-7-8-24-11-13(22)2;1-13-12-23-10-9-21(13)16-11-15(20-24(2,3)22)18-17(19-16)14-7-5-4-6-8-14/h9-11,14H,6-8,12H2,1-5H3,(H,21,27);7-9,12H,5-6,10H2,1-4H3,(H2,19,25);5-7,10-11,14H,8-9,12H2,1-4H3;5-6,9-10,13H,7-8,11H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3/t14-;12-;14-;2*13-/m11111/s1 |
| InChIKey | HXMXLUVZGRKFGB-GITIGAKTSA-N |
| XLogP | 11.91 |
| TPSA | 449.26 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 132 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1905.46 |
| LogP ≤ 5 | 11.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 35 |