C148H158BrCl12F9N41O6S2- — CID 161267045
5-bromo-2-methylpyrimidine;5-chloro-2,3-dimethylpyridine;2-chloro-4-fluoro-5-methylpyridine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-3-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;5-chloro-3-isocyano-2-methylpyridine;5-chloro-2-methylpyridin-4-amine;bis(2-chloro-5-methylpyridine);N-(5-chloro-2-methyl-3-pyridinyl)formamide;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-3-(sulfinatoamino)pyridine;3,5-difluoro-2-methylpyridine;3-fluoro-2,5-dimethylpyridine;3-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;4-methylpyridin-2-amine;5-methylpyridin-2-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;sulfur dioxide (PubChem CID 161267045) has the molecular formula C148H158BrCl12F9N41O6S2- and a molecular weight of 3347.63 g/mol. Its IUPAC name is 5-bromo-2-methylpyrimidine;5-chloro-2,3-dimethylpyridine;2-chloro-4-fluoro-5-methylpyridine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-3-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;5-chloro-3-isocyano-2-methylpyridine;5-chloro-2-methylpyridin-4-amine;bis(2-chloro-5-methylpyridine);N-(5-chloro-2-methyl-3-pyridinyl)formamide;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-3-(sulfinatoamino)pyridine;3,5-difluoro-2-methylpyridine;3-fluoro-2,5-dimethylpyridine;3-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;4-methylpyridin-2-amine;5-methylpyridin-2-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;sulfur dioxide.
| Compound Name | 5-bromo-2-methylpyrimidine;5-chloro-2,3-dimethylpyridine;2-chloro-4-fluoro-5-methylpyridine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-3-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;5-chloro-3-isocyano-2-methylpyridine;5-chloro-2-methylpyridin-4-amine;bis(2-chloro-5-methylpyridine);N-(5-chloro-2-methyl-3-pyridinyl)formamide;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-3-(sulfinatoamino)pyridine;3,5-difluoro-2-methylpyridine;3-fluoro-2,5-dimethylpyridine;3-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;4-methylpyridin-2-amine;5-methylpyridin-2-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;sulfur dioxide |
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| PubChem CID | 161267045 |
| Molecular Formula | C148H158BrCl12F9N41O6S2- |
| Molecular Weight | 3347.63 g/mol |
| Exact Mass | 3338.81 |
| IUPAC Name | 5-bromo-2-methylpyrimidine;5-chloro-2,3-dimethylpyridine;2-chloro-4-fluoro-5-methylpyridine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-3-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;5-chloro-3-isocyano-2-methylpyridine;5-chloro-2-methylpyridin-4-amine;bis(2-chloro-5-methylpyridine);N-(5-chloro-2-methyl-3-pyridinyl)formamide;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-3-(sulfinatoamino)pyridine;3,5-difluoro-2-methylpyridine;3-fluoro-2,5-dimethylpyridine;3-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;4-methylpyridin-2-amine;5-methylpyridin-2-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;sulfur dioxide |
| SMILES | Cc1cc(Cl)c(F)cn1.Cc1cc(Cl)cnc1C.Cc1cc(F)c(Cl)cn1.Cc1cc(N)c(Cl)cn1.Cc1cc(N)ccn1.Cc1cc(N)ncn1.Cc1ccc(Cl)nc1.Cc1ccc(Cl)nc1.Cc1ccc(N)cn1.Cc1ccc(N)nc1.Cc1ccc(O)cn1.Cc1ccnc(N)c1.Cc1ccnnc1.Cc1cnc(C)c(F)c1.Cc1cnc(Cl)cc1F.Cc1cnnc(N)c1.Cc1ncc(Br)cn1.Cc1ncc(Cl)cc1F.Cc1ncc(Cl)cc1NC=O.Cc1ncc(Cl)cc1NS(=O)[O-].Cc1ncc(Cl)cn1.Cc1ncc(F)cc1F.Cc1ncc(F)cn1.Cc1ncccc1F.O=S=O.[C-]#[N+]c1cc(Cl)cnc1C |
| InChI | InChI=1S/C7H7ClN2O.C7H5ClN2.C7H8ClN.C7H8FN.4C6H5ClFN.C6H7ClN2O2S.C6H7ClN2.2C6H6ClN.C6H5F2N.C6H6FN.4C6H8N2.C6H7NO.C5H5BrN2.C5H5ClN2.C5H5FN2.2C5H7N3.C5H6N2.O2S/c1-5-7(10-4-11)2-6(8)3-9-5;1-5-7(9-2)3-6(8)4-10-5;1-5-3-7(8)4-9-6(5)2;1-5-3-7(8)6(2)9-4-5;1-4-6(8)2-5(7)3-9-4;1-4-3-9-6(7)2-5(4)8;1-4-2-6(8)5(7)3-9-4;1-4-2-5(7)6(8)3-9-4;1-4-6(9-12(10)11)2-5(7)3-8-4;1-4-2-6(8)5(7)3-9-4;2*1-5-2-3-6(7)8-4-5;1-4-6(8)2-5(7)3-9-4;1-5-6(7)3-2-4-8-5;1-5-4-6(7)2-3-8-5;1-5-2-3-6(7)4-8-5;1-5-2-3-8-6(7)4-5;1-5-2-3-6(7)8-4-5;1-5-2-3-6(8)4-7-5;3*1-4-7-2-5(6)3-8-4;1-4-2-5(6)8-3-7-4;1-4-2-5(6)8-7-3-4;1-5-2-3-6-7-4-5;1-3-2/h2-4H,1H3,(H,10,11);3-4H,1H3;2*3-4H,1-2H3;4*2-3H,1H3;2-3,9H,1H3,(H,10,11);2-3H,1H3,(H2,8,9);2*2-4H,1H3;2-3H,1H3;2-4H,1H3;2-4H,1H3,(H2,7,8);2-4H,7H2,1H3;2*2-4H,1H3,(H2,7,8);2-4,8H,1H3;3*2-3H,1H3;2-3H,1H3,(H2,6,7,8);2-3H,1H3,(H2,6,8);2-4H,1H3;/p-1 |
| InChIKey | MKLPCNOQVUHLLB-UHFFFAOYSA-M |
| XLogP | 37.03 |
| TPSA | 721.72 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3347.63 |
| LogP ≤ 5 | 37.03 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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