C81H85Br2F3N20O8 — CID 167617312
N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (PubChem CID 167617312) has the molecular formula C81H85Br2F3N20O8 and a molecular weight of 1683.50 g/mol. Its IUPAC name is N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.
| Compound Name | N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine |
|---|---|
| PubChem CID | 167617312 |
| Molecular Formula | C81H85Br2F3N20O8 |
| Molecular Weight | 1683.50 g/mol |
| Exact Mass | 1680.52 |
| IUPAC Name | N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine |
| SMILES | C=C(C)c1cnc(OC)cc1Oc1cnc(C)nc1N.CCc1cnc(OC)cc1Oc1cnc(C)nc1N.COc1cc(Oc2cnc(C)nc2N)c(C#Cc2ccccc2)cn1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCC(F)(F)F)n1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCc2ccccc2)n1 |
| InChI | InChI=1S/C20H21BrN4O.C19H16N4O2.C15H16BrF3N4O.C14H16N4O2.C13H16N4O2/c1-13(2)16-11-23-19(21)9-17(16)26-18-12-22-14(3)25-20(18)24-10-15-7-5-4-6-8-15;1-13-21-12-17(19(20)23-13)25-16-10-18(24-2)22-11-15(16)9-8-14-6-4-3-5-7-14;1-8(2)10-5-21-13(16)4-11(10)24-12-6-20-9(3)23-14(12)22-7-15(17,18)19;1-8(2)10-6-17-13(19-4)5-11(10)20-12-7-16-9(3)18-14(12)15;1-4-9-6-16-12(18-3)5-10(9)19-11-7-15-8(2)17-13(11)14/h4-9,11-13H,10H2,1-3H3,(H,22,24,25);3-7,10-12H,1-2H3,(H2,20,21,23);4-6,8H,7H2,1-3H3,(H,20,22,23);5-7H,1H2,2-4H3,(H2,15,16,18);5-7H,4H2,1-3H3,(H2,14,15,17) |
| InChIKey | LXUALOIXMNDJES-UHFFFAOYSA-N |
| XLogP | 17.99 |
| TPSA | 369.31 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 114 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1683.50 |
| LogP ≤ 5 | 17.99 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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