C196H196Br2Cl12F4N32O5S2 — CID 161399329
5-bromo-2-methylpyridine;5-bromo-2-methylpyrimidine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;6-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1-benzothiophene;6-chloro-2-methyl-1-benzothiophene;5-chloro-2-methyl-1H-indole;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;5-chloro-2-methylpyridin-4-amine;2-chloro-5-methylpyridine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;2-methoxy-6-methylnaphthalene;2-methoxy-7-methylnaphthalene;5-methoxy-2-methylpyridine;2-methyl-1H-indole;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;5-methyl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 161399329) has the molecular formula C196H196Br2Cl12F4N32O5S2 and a molecular weight of 3805.31 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;5-bromo-2-methylpyrimidine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;6-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1-benzothiophene;6-chloro-2-methyl-1-benzothiophene;5-chloro-2-methyl-1H-indole;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;5-chloro-2-methylpyridin-4-amine;2-chloro-5-methylpyridine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;2-methoxy-6-methylnaphthalene;2-methoxy-7-methylnaphthalene;5-methoxy-2-methylpyridine;2-methyl-1H-indole;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;5-methyl-1H-pyrrolo[3,2-b]pyridine.
| Compound Name | 5-bromo-2-methylpyridine;5-bromo-2-methylpyrimidine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;6-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1-benzothiophene;6-chloro-2-methyl-1-benzothiophene;5-chloro-2-methyl-1H-indole;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;5-chloro-2-methylpyridin-4-amine;2-chloro-5-methylpyridine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;2-methoxy-6-methylnaphthalene;2-methoxy-7-methylnaphthalene;5-methoxy-2-methylpyridine;2-methyl-1H-indole;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;5-methyl-1H-pyrrolo[3,2-b]pyridine |
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| PubChem CID | 161399329 |
| Molecular Formula | C196H196Br2Cl12F4N32O5S2 |
| Molecular Weight | 3805.31 g/mol |
| Exact Mass | 3795.01 |
| IUPAC Name | 5-bromo-2-methylpyridine;5-bromo-2-methylpyrimidine;4-chloro-5-fluoro-2-methylpyridine;5-chloro-4-fluoro-2-methylpyridine;6-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1-benzothiophene;6-chloro-2-methyl-1-benzothiophene;5-chloro-2-methyl-1H-indole;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;5-chloro-2-methylpyridin-4-amine;2-chloro-5-methylpyridine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-fluoro-2-methylpyridine;5-fluoro-2-methylpyrimidine;2-methoxy-6-methylnaphthalene;2-methoxy-7-methylnaphthalene;5-methoxy-2-methylpyridine;2-methyl-1H-indole;5-methylpyridazin-3-amine;4-methylpyridazine;2-methylpyridin-4-amine;6-methylpyridin-3-amine;6-methylpyridin-3-ol;6-methylpyrimidin-4-amine;5-methyl-1H-pyrrolo[3,2-b]pyridine |
| SMILES | COc1ccc(C)nc1.COc1ccc2cc(C)ccc2c1.COc1ccc2ccc(C)cc2c1.Cc1cc(Cl)c(F)cn1.Cc1cc(F)c(Cl)cn1.Cc1cc(N)c(Cl)cn1.Cc1cc(N)ccn1.Cc1cc(N)ncn1.Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)ccc2s1.Cc1cc2ccc(Cl)cc2o1.Cc1cc2ccc(Cl)cc2s1.Cc1cc2ccccc2[nH]1.Cc1ccc(Br)cn1.Cc1ccc(Cl)cn1.Cc1ccc(Cl)nc1.Cc1ccc(F)cn1.Cc1ccc(N)cn1.Cc1ccc(O)cn1.Cc1ccc2[nH]ccc2n1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2ccc(Cl)cc2c1.Cc1ccnnc1.Cc1cnnc(N)c1.Cc1ncc(Br)cn1.Cc1ncc(Cl)cn1.Cc1ncc(F)cn1 |
| InChI | InChI=1S/2C12H12O.2C11H9Cl.C9H8ClN.C9H7ClO.2C9H7ClS.C9H9N.C8H8N2.C7H9NO.C6H6BrN.2C6H5ClFN.C6H7ClN2.2C6H6ClN.C6H6FN.2C6H8N2.C6H7NO.C5H5BrN2.C5H5ClN2.C5H5FN2.2C5H7N3.C5H6N2/c1-9-3-4-11-8-12(13-2)6-5-10(11)7-9;1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-4-7-2-3-8(10)5-9(7)11-6;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-4-7-2-3-8(10)5-9(7)11-6;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(10-6)4-5-9-7;1-6-3-4-7(9-2)5-8-6;1-5-2-3-6(7)4-8-5;1-4-2-6(8)5(7)3-9-4;1-4-2-5(7)6(8)3-9-4;1-4-2-6(8)5(7)3-9-4;1-5-2-3-6(7)4-8-5;1-5-2-3-6(7)8-4-5;1-5-2-3-6(7)4-8-5;1-5-4-6(7)2-3-8-5;1-5-2-3-6(7)4-8-5;1-5-2-3-6(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/h2*3-8H,1-2H3;2*2-7H,1H3;2-5,11H,1H3;3*2-5H,1H3;2-6,10H,1H3;2-5,9H,1H3;3-5H,1-2H3;2-4H,1H3;2*2-3H,1H3;2-3H,1H3,(H2,8,9);3*2-4H,1H3;2-4H,1H3,(H2,7,8);2-4H,7H2,1H3;2-4,8H,1H3;3*2-3H,1H3;2-3H,1H3,(H2,6,7,8);2-3H,1H3,(H2,6,8);2-4H,1H3 |
| InChIKey | VUAJKUPRNPMVPE-UHFFFAOYSA-N |
| XLogP | 56.14 |
| TPSA | 547.89 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 253 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3805.31 |
| LogP ≤ 5 | 56.14 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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