6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
C147H116ClFN30O16 — CID 158813046
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.COc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2N1Cc1cccnc1
InChIInChI=1S/C26H21N5O4.C25H21N5O3.C24H18ClN5O2.C24H18FN5O2.C24H19N5O3.C24H19N5O2/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17;1-32-20-6-2-5-19(13-20)28-25-27-11-9-21(29-25)18-7-8-23-22(12-18)30(24(31)16-33-23)15-17-4-3-10-26-14-17;2*25-18-4-1-5-19(12-18)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-32-22)14-16-3-2-9-26-13-16;30-19-5-1-4-18(12-19)27-24-26-10-8-20(28-24)17-6-7-22-21(11-17)29(23(31)15-32-22)14-16-3-2-9-25-13-16;30-23-16-31-22-9-8-18(13-21(22)29(23)15-17-5-4-11-25-14-17)20-10-12-26-24(28-20)27-19-6-2-1-3-7-19/h2-14H,15-16H2,1H3,(H,28,29,30);2-14H,15-16H2,1H3,(H,27,28,29);2*1-13H,14-15H2,(H,27,28,29);1-13,30H,14-15H2,(H,26,27,28);1-14H,15-16H2,(H,26,27,28)
InChIKeyIUXRFLWIAGNBNZ-UHFFFAOYSA-N
MW2613.19 g/mol
LogP25.54
Rot. Bonds32
About 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 158813046) has the molecular formula C147H116ClFN30O16 and a molecular weight of 2613.19 g/mol. Its IUPAC name is 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.
Molecular Properties
| Compound Name | 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate |
|---|---|
| PubChem CID | 158813046 |
| Molecular Formula | C147H116ClFN30O16 |
| Molecular Weight | 2613.19 g/mol |
| Exact Mass | 2610.89 |
| IUPAC Name | 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate |
| SMILES | COC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.COc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2N1Cc1cccnc1 |
| InChI | InChI=1S/C26H21N5O4.C25H21N5O3.C24H18ClN5O2.C24H18FN5O2.C24H19N5O3.C24H19N5O2/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17;1-32-20-6-2-5-19(13-20)28-25-27-11-9-21(29-25)18-7-8-23-22(12-18)30(24(31)16-33-23)15-17-4-3-10-26-14-17;2*25-18-4-1-5-19(12-18)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-32-22)14-16-3-2-9-26-13-16;30-19-5-1-4-18(12-19)27-24-26-10-8-20(28-24)17-6-7-22-21(11-17)29(23(31)15-32-22)14-16-3-2-9-25-13-16;30-23-16-31-22-9-8-18(13-21(22)29(23)15-17-5-4-11-25-14-17)20-10-12-26-24(28-20)27-19-6-2-1-3-7-19/h2-14H,15-16H2,1H3,(H,28,29,30);2-14H,15-16H2,1H3,(H,27,28,29);2*1-13H,14-15H2,(H,27,28,29);1-13,30H,14-15H2,(H,26,27,28);1-14H,15-16H2,(H,26,27,28) |
| InChIKey | IUXRFLWIAGNBNZ-UHFFFAOYSA-N |
| XLogP | 25.54 |
| TPSA | 537.20 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 195 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2613.19 |
| LogP ≤ 5 | 25.54 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (CID 158813046) is 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.COc1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Cl)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(F)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(O)c4)n3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2N1Cc1cccnc1.
What is the InChIKey of 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is IUXRFLWIAGNBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4.C25H21N5O3.C24H18ClN5O2.C24H18FN5O2.C24H19N5O3.C24H19N5O2/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17;1-32-20-6-2-5-19(13-20)28-25-27-11-9-21(29-25)18-7-8-23-22(12-18)30(24(31)16-33-23)15-17-4-3-10-26-14-17;2*25-18-4-1-5-19(12-18)28-24-27-10-8-20(29-24)17-6-7-22-21(11-17)30(23(31)15-32-22)14-16-3-2-9-26-13-16;30-19-5-1-4-18(12-19)27-24-26-10-8-20(28-24)17-6-7-22-21(11-17)29(23(31)15-32-22)14-16-3-2-9-25-13-16;30-23-16-31-22-9-8-18(13-21(22)29(23)15-17-5-4-11-25-14-17)20-10-12-26-24(28-20)27-19-6-2-1-3-7-19/h2-14H,15-16H2,1H3,(H,28,29,30);2-14H,15-16H2,1H3,(H,27,28,29);2*1-13H,14-15H2,(H,27,28,29);1-13,30H,14-15H2,(H,26,27,28);1-14H,15-16H2,(H,26,27,28).
What are the key properties of 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 2613.19 g/mol, XLogP of 25.54, 32 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilinopyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-hydroxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 158813046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158813046 — identifiers, structure, computed properties (public domain)
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