C111H149Br3Cl3N17O13Si — CID 160583923
2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride (PubChem CID 160583923) has the molecular formula C111H149Br3Cl3N17O13Si and a molecular weight of 2303.68 g/mol. Its IUPAC name is 2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride.
| Compound Name | 2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride |
|---|---|
| PubChem CID | 160583923 |
| Molecular Formula | C111H149Br3Cl3N17O13Si |
| Molecular Weight | 2303.68 g/mol |
| Exact Mass | 2297.79 |
| IUPAC Name | 2-amino-6-bromobenzoic acid;azane;5-bromo-2-cyclopropyl-3,1-benzoxazin-4-one;5-bromo-2-cyclopropyl-3H-quinazolin-4-one;tert-butyl-chloro-dimethylsilane;cyclopropanecarbonyl chloride;2-cyclopropyl-5-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-5-amine;2-cyclopropyl-5-[methyl(propyl)amino]-3H-quinazolin-4-one;methane;4-(2-methoxyphenyl)piperidine;2-(methylamino)ethanol;hydrate;hydrochloride |
| SMILES | C.CC(C)(C)[Si](C)(C)Cl.CCCN(C)c1cccc2nc(C3CC3)[nH]c(=O)c12.CCCN(C)c1cccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c12.CN(CCO)c1cccc2nc(C3CC3)[nH]c(=O)c12.CNCCO.COc1ccccc1C1CCNCC1.Cl.N.Nc1cccc(Br)c1C(=O)O.O.O=C(Cl)C1CC1.O=c1[nH]c(C2CC2)nc2cccc(Br)c12.O=c1oc(C2CC2)nc2cccc(Br)c12 |
| InChI | InChI=1S/C27H34N4O.C15H19N3O.C14H17N3O2.C12H17NO.C11H9BrN2O.C11H8BrNO2.C7H6BrNO2.C6H15ClSi.C4H5ClO.C3H9NO.CH4.ClH.H3N.H2O/c1-4-16-30(2)23-10-7-9-22-25(23)27(29-26(28-22)20-12-13-20)31-17-14-19(15-18-31)21-8-5-6-11-24(21)32-3;1-3-9-18(2)12-6-4-5-11-13(12)15(19)17-14(16-11)10-7-8-10;1-17(7-8-18)11-4-2-3-10-12(11)14(19)16-13(15-10)9-5-6-9;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-7-2-1-3-8-9(7)11(15)14-10(13-8)6-4-5-6;12-7-2-1-3-8-9(7)11(14)15-10(13-8)6-4-5-6;8-4-2-1-3-5(9)6(4)7(10)11;1-6(2,3)8(4,5)7;5-4(6)3-1-2-3;1-4-2-3-5;;;;/h5-11,19-20H,4,12-18H2,1-3H3;4-6,10H,3,7-9H2,1-2H3,(H,16,17,19);2-4,9,18H,5-8H2,1H3,(H,15,16,19);2-5,10,13H,6-9H2,1H3;1-3,6H,4-5H2,(H,13,14,15);1-3,6H,4-5H2;1-3H,9H2,(H,10,11);1-5H3;3H,1-2H2;4-5H,2-3H2,1H3;1H4;1H;1H3;1H2 |
| InChIKey | MMHSMYQTYQBANV-UHFFFAOYSA-N |
| XLogP | 22.89 |
| TPSA | 448.96 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2303.68 |
| LogP ≤ 5 | 22.89 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'} |
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