6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
C124H103N25O15S2 — CID 158820290
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3ccnc(Nc4ccccc4)c3)cc21.Cc1cc(C)cc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)cc1.NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1Cc1ccncc1
InChIInChI=1S/C30H23N5O3.C26H23N5O2.2C24H20N6O4S.C20H17N3O2/c36-29-20-37-28-10-9-22(17-27(28)35(29)19-21-11-14-31-15-12-21)26-13-16-32-30(34-26)33-23-5-4-8-25(18-23)38-24-6-2-1-3-7-24;1-17-11-18(2)13-21(12-17)29-26-28-10-7-22(30-26)20-3-4-24-23(14-20)31(25(32)16-33-24)15-19-5-8-27-9-6-19;25-35(32,33)19-4-2-18(3-5-19)28-24-27-12-9-20(29-24)17-1-6-22-21(13-17)30(23(31)15-34-22)14-16-7-10-26-11-8-16;25-35(32,33)19-3-1-2-18(13-19)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-34-22)14-16-6-9-26-10-7-16;1-23-17-11-14(7-8-18(17)25-13-20(23)24)15-9-10-21-19(12-15)22-16-5-3-2-4-6-16/h1-18H,19-20H2,(H,32,33,34);3-14H,15-16H2,1-2H3,(H,28,29,30);2*1-13H,14-15H2,(H2,25,32,33)(H,27,28,29);2-12H,13H2,1H3,(H,21,22)
InChIKeyIVTYHJPZNPQIGC-UHFFFAOYSA-N
MW2247.48 g/mol
LogP20.38
Rot. Bonds27
About 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 158820290) has the molecular formula C124H103N25O15S2 and a molecular weight of 2247.48 g/mol. Its IUPAC name is 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.
Molecular Properties
| Compound Name | 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one |
|---|---|
| PubChem CID | 158820290 |
| Molecular Formula | C124H103N25O15S2 |
| Molecular Weight | 2247.48 g/mol |
| Exact Mass | 2245.75 |
| IUPAC Name | 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one |
| SMILES | CN1C(=O)COc2ccc(-c3ccnc(Nc4ccccc4)c3)cc21.Cc1cc(C)cc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)cc1.NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1Cc1ccncc1 |
| InChI | InChI=1S/C30H23N5O3.C26H23N5O2.2C24H20N6O4S.C20H17N3O2/c36-29-20-37-28-10-9-22(17-27(28)35(29)19-21-11-14-31-15-12-21)26-13-16-32-30(34-26)33-23-5-4-8-25(18-23)38-24-6-2-1-3-7-24;1-17-11-18(2)13-21(12-17)29-26-28-10-7-22(30-26)20-3-4-24-23(14-20)31(25(32)16-33-24)15-19-5-8-27-9-6-19;25-35(32,33)19-4-2-18(3-5-19)28-24-27-12-9-20(29-24)17-1-6-22-21(13-17)30(23(31)15-34-22)14-16-7-10-26-11-8-16;25-35(32,33)19-3-1-2-18(13-19)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-34-22)14-16-6-9-26-10-7-16;1-23-17-11-14(7-8-18(17)25-13-20(23)24)15-9-10-21-19(12-15)22-16-5-3-2-4-6-16/h1-18H,19-20H2,(H,32,33,34);3-14H,15-16H2,1-2H3,(H,28,29,30);2*1-13H,14-15H2,(H2,25,32,33)(H,27,28,29);2-12H,13H2,1H3,(H,21,22) |
| InChIKey | IVTYHJPZNPQIGC-UHFFFAOYSA-N |
| XLogP | 20.38 |
| TPSA | 504.97 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 166 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2247.48 |
| LogP ≤ 5 | 20.38 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (CID 158820290) is 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3ccnc(Nc4ccccc4)c3)cc21.Cc1cc(C)cc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)cc1.NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)n3)cc2N1Cc1ccncc1.
What is the InChIKey of 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is IVTYHJPZNPQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3.C26H23N5O2.2C24H20N6O4S.C20H17N3O2/c36-29-20-37-28-10-9-22(17-27(28)35(29)19-21-11-14-31-15-12-21)26-13-16-32-30(34-26)33-23-5-4-8-25(18-23)38-24-6-2-1-3-7-24;1-17-11-18(2)13-21(12-17)29-26-28-10-7-22(30-26)20-3-4-24-23(14-20)31(25(32)16-33-24)15-19-5-8-27-9-6-19;25-35(32,33)19-4-2-18(3-5-19)28-24-27-12-9-20(29-24)17-1-6-22-21(13-17)30(23(31)15-34-22)14-16-7-10-26-11-8-16;25-35(32,33)19-3-1-2-18(13-19)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-34-22)14-16-6-9-26-10-7-16;1-23-17-11-14(7-8-18(17)25-13-20(23)24)15-9-10-21-19(12-15)22-16-5-3-2-4-6-16/h1-18H,19-20H2,(H,32,33,34);3-14H,15-16H2,1-2H3,(H,28,29,30);2*1-13H,14-15H2,(H2,25,32,33)(H,27,28,29);2-12H,13H2,1H3,(H,21,22).
What are the key properties of 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 2247.48 g/mol, XLogP of 20.38, 27 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;6-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 158820290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158820290 — identifiers, structure, computed properties (public domain)
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