C168H181N32O32S2- — CID 157206045
N-[2-[(3,4-dimethylbenzoyl)amino]-6-methoxypyrimidin-4-yl]-3,4-dimethylbenzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methoxypyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[6-methoxy-2-[(3-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[6-methoxy-2-[(4-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methoxy-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]-4-methylbenzamide;4-methoxy-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methoxy-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 157206045) has the molecular formula C168H181N32O32S2- and a molecular weight of 3224.62 g/mol. Its IUPAC name is N-[2-[(3,4-dimethylbenzoyl)amino]-6-methoxypyrimidin-4-yl]-3,4-dimethylbenzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methoxypyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[6-methoxy-2-[(3-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[6-methoxy-2-[(4-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methoxy-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]-4-methylbenzamide;4-methoxy-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methoxy-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide.
| Compound Name | N-[2-[(3,4-dimethylbenzoyl)amino]-6-methoxypyrimidin-4-yl]-3,4-dimethylbenzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methoxypyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[6-methoxy-2-[(3-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[6-methoxy-2-[(4-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methoxy-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]-4-methylbenzamide;4-methoxy-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methoxy-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide |
|---|---|
| PubChem CID | 157206045 |
| Molecular Formula | C168H181N32O32S2- |
| Molecular Weight | 3224.62 g/mol |
| Exact Mass | 3222.30 |
| IUPAC Name | N-[2-[(3,4-dimethylbenzoyl)amino]-6-methoxypyrimidin-4-yl]-3,4-dimethylbenzamide;4-N-[4-[(4-formamidobenzoyl)amino]-6-methoxypyrimidin-2-yl]benzene-1,4-dicarboxamide;3-(hydroxymethyl)-N-[6-methoxy-2-[(3-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;4-(hydroxymethyl)-N-[6-methoxy-2-[(4-methoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methoxy-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]-4-methylbenzamide;4-methoxy-2-[(4-sulfamoylbenzoyl)amino]-6-[[4-(sulfinatoamino)benzoyl]amino]pyrimidine;N-[6-methoxy-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide |
| SMILES | CCCCCCCCOc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(C)cc3)cc(OC)n2)cc1.COc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1.COc1cc(NC(=O)c2ccc(C)c(C)c2)nc(NC(=O)c2ccc(C)c(C)c2)n1.COc1cc(NC(=O)c2ccc(NC=O)cc2)nc(NC(=O)c2ccc(C(N)=O)cc2)n1.COc1cc(NC(=O)c2ccc(NS(=O)[O-])cc2)nc(NC(=O)c2ccc(S(N)(=O)=O)cc2)n1.COc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CO)cc3)cc(OC)n2)cc1.COc1cccc(C(=O)Nc2nc(NC(=O)c3cccc(CO)c3)cc(OC)n2)c1 |
| InChI | InChI=1S/C35H48N4O3.C28H34N4O4.C23H24N4O3.C21H18N6O5.2C21H20N4O5.C19H18N6O7S2/c1-32(2,3)21-34(7,8)25-16-12-23(13-17-25)29(40)36-27-20-28(42-11)38-31(37-27)39-30(41)24-14-18-26(19-15-24)35(9,10)22-33(4,5)6;1-4-5-6-7-8-9-18-36-23-16-14-22(15-17-23)27(34)32-28-30-24(19-25(31-28)35-3)29-26(33)21-12-10-20(2)11-13-21;1-13-6-8-17(10-15(13)3)21(28)24-19-12-20(30-5)26-23(25-19)27-22(29)18-9-7-14(2)16(4)11-18;1-32-17-10-16(24-19(30)14-6-8-15(9-7-14)23-11-28)25-21(26-17)27-20(31)13-4-2-12(3-5-13)18(22)29;1-29-16-9-7-15(8-10-16)20(28)25-21-23-17(11-18(24-21)30-2)22-19(27)14-5-3-13(12-26)4-6-14;1-29-16-8-4-7-15(10-16)20(28)25-21-23-17(11-18(24-21)30-2)22-19(27)14-6-3-5-13(9-14)12-26;1-32-16-10-15(21-17(26)11-2-6-13(7-3-11)25-33(28)29)22-19(23-16)24-18(27)12-4-8-14(9-5-12)34(20,30)31/h12-20H,21-22H2,1-11H3,(H2,36,37,38,39,40,41);10-17,19H,4-9,18H2,1-3H3,(H2,29,30,31,32,33,34);6-12H,1-5H3,(H2,24,25,26,27,28,29);2-11H,1H3,(H2,22,29)(H,23,28)(H2,24,25,26,27,30,31);2*3-11,26H,12H2,1-2H3,(H2,22,23,24,25,27,28);2-10,25H,1H3,(H,28,29)(H2,20,30,31)(H2,21,22,23,24,26,27)/p-1 |
| InChIKey | WVQPXOBDSOXFHY-UHFFFAOYSA-M |
| XLogP | 26.16 |
| TPSA | 905.13 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3224.62 |
| LogP ≤ 5 | 26.16 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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