C85H72BCl3F12IN23O2 — CID 157136695
4-chloro-5-iodo-6-phenylpyrimidin-2-amine;4-chloro-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;4-chloro-6-phenylpyrimidin-2-amine;4-hydrazinyl-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 157136695) has the molecular formula C85H72BCl3F12IN23O2 and a molecular weight of 1919.72 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-phenylpyrimidin-2-amine;4-chloro-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;4-chloro-6-phenylpyrimidin-2-amine;4-hydrazinyl-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
| Compound Name | 4-chloro-5-iodo-6-phenylpyrimidin-2-amine;4-chloro-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;4-chloro-6-phenylpyrimidin-2-amine;4-hydrazinyl-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine |
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| PubChem CID | 157136695 |
| Molecular Formula | C85H72BCl3F12IN23O2 |
| Molecular Weight | 1919.72 g/mol |
| Exact Mass | 1917.43 |
| IUPAC Name | 4-chloro-5-iodo-6-phenylpyrimidin-2-amine;4-chloro-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;4-chloro-6-phenylpyrimidin-2-amine;4-hydrazinyl-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine |
| SMILES | Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(Cl)nc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1.Cc1cc(-c2c(NN)nc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.Nc1nc(Cl)c(I)c(-c2ccccc2)n1.Nc1nc(Cl)cc(-c2ccccc2)n1 |
| InChI | InChI=1S/C18H13F3N6.C17H12ClF3N4.C17H15F3N6.C13H17BF3NO2.C10H7ClIN3.C10H8ClN3/c1-10-7-12(8-13(24-10)18(19,20)21)14-15(11-5-3-2-4-6-11)25-17(22)27-9-23-26-16(14)27;1-9-7-11(8-12(23-9)17(19,20)21)13-14(10-5-3-2-4-6-10)24-16(22)25-15(13)18;1-9-7-11(8-12(23-9)17(18,19)20)13-14(10-5-3-2-4-6-10)24-16(21)25-15(13)26-22;1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;11-9-7(12)8(14-10(13)15-9)6-4-2-1-3-5-6;11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h2-9H,1H3,(H2,22,25);2-8H,1H3,(H2,22,24,25);2-8H,22H2,1H3,(H3,21,24,25,26);6-7H,1-5H3;1-5H,(H2,13,14,15);1-6H,(H2,12,13,14) |
| InChIKey | AJSAWQLVZZYITI-UHFFFAOYSA-N |
| XLogP | 20.00 |
| TPSA | 384.37 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1919.72 |
| LogP ≤ 5 | 20.00 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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