C107H144N28O24S4 — CID 157098690
2,4-bis(methoxymethoxy)-5-propan-2-ylbenzohydrazide;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-(2-morpholin-4-ylpyrimidin-5-yl)thiourea;4-[5-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-methylsulfanyl-1,2,4-triazol-4-yl]pyrimidin-2-yl]morpholine;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazole-5-thione;2-morpholin-4-ylpyrimidin-5-amine;O-phenyl N-(2-morpholin-4-ylpyrimidin-5-yl)carbamothioate (PubChem CID 157098690) has the molecular formula C107H144N28O24S4 and a molecular weight of 2334.77 g/mol. Its IUPAC name is 2,4-bis(methoxymethoxy)-5-propan-2-ylbenzohydrazide;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-(2-morpholin-4-ylpyrimidin-5-yl)thiourea;4-[5-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-methylsulfanyl-1,2,4-triazol-4-yl]pyrimidin-2-yl]morpholine;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazole-5-thione;2-morpholin-4-ylpyrimidin-5-amine;O-phenyl N-(2-morpholin-4-ylpyrimidin-5-yl)carbamothioate.
| Compound Name | 2,4-bis(methoxymethoxy)-5-propan-2-ylbenzohydrazide;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-(2-morpholin-4-ylpyrimidin-5-yl)thiourea;4-[5-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-methylsulfanyl-1,2,4-triazol-4-yl]pyrimidin-2-yl]morpholine;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazole-5-thione;2-morpholin-4-ylpyrimidin-5-amine;O-phenyl N-(2-morpholin-4-ylpyrimidin-5-yl)carbamothioate |
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| PubChem CID | 157098690 |
| Molecular Formula | C107H144N28O24S4 |
| Molecular Weight | 2334.77 g/mol |
| Exact Mass | 2332.98 |
| IUPAC Name | 2,4-bis(methoxymethoxy)-5-propan-2-ylbenzohydrazide;1-[[2,4-bis(methoxymethoxy)-5-propan-2-ylbenzoyl]amino]-3-(2-morpholin-4-ylpyrimidin-5-yl)thiourea;4-[5-[3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-5-methylsulfanyl-1,2,4-triazol-4-yl]pyrimidin-2-yl]morpholine;3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazole-5-thione;2-morpholin-4-ylpyrimidin-5-amine;O-phenyl N-(2-morpholin-4-ylpyrimidin-5-yl)carbamothioate |
| SMILES | COCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=S)n1-c1cnc(N2CCOCC2)nc1.COCOc1cc(OCOC)c(C(C)C)cc1-c1nnc(SC)n1-c1cnc(N2CCOCC2)nc1.COCOc1cc(OCOC)c(C(C)C)cc1C(=O)NN.COCOc1cc(OCOC)c(C(C)C)cc1C(=O)NNC(=S)Nc1cnc(N2CCOCC2)nc1.Nc1cnc(N2CCOCC2)nc1.S=C(Nc1cnc(N2CCOCC2)nc1)Oc1ccccc1 |
| InChI | InChI=1S/C24H32N6O5S.C23H32N6O6S.C23H30N6O5S.C15H16N4O2S.C14H22N2O5.C8H12N4O/c1-16(2)18-10-19(21(35-15-32-4)11-20(18)34-14-31-3)22-27-28-24(36-5)30(22)17-12-25-23(26-13-17)29-6-8-33-9-7-29;1-15(2)17-9-18(20(35-14-32-4)10-19(17)34-13-31-3)21(30)27-28-23(36)26-16-11-24-22(25-12-16)29-5-7-33-8-6-29;1-15(2)17-9-18(20(34-14-31-4)10-19(17)33-13-30-3)21-26-27-23(35)29(21)16-11-24-22(25-12-16)28-5-7-32-8-6-28;22-15(21-13-4-2-1-3-5-13)18-12-10-16-14(17-11-12)19-6-8-20-9-7-19;1-9(2)10-5-11(14(17)16-15)13(21-8-19-4)6-12(10)20-7-18-3;9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h10-13,16H,6-9,14-15H2,1-5H3;9-12,15H,5-8,13-14H2,1-4H3,(H,27,30)(H2,26,28,36);9-12,15H,5-8,13-14H2,1-4H3,(H,27,35);1-5,10-11H,6-9H2,(H,18,22);5-6,9H,7-8,15H2,1-4H3,(H,16,17);5-6H,1-4,9H2 |
| InChIKey | AFMWXNVWEYQONY-UHFFFAOYSA-N |
| XLogP | 12.08 |
| TPSA | 558.81 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2334.77 |
| LogP ≤ 5 | 12.08 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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