About 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione
2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione (PubChem CID 73334952) has the molecular formula C27H22N4O4
and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione |
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| PubChem CID | 73334952 |
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| Molecular Formula | C27H22N4O4 |
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| Molecular Weight | 466.50 g/mol |
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| Exact Mass | 466.16 |
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| IUPAC Name | 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione |
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| SMILES | COc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1CN1C(=O)c2ccccc2C1=O |
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| InChI | InChI=1S/C27H22N4O4/c1-34-23-12-11-18(13-17(23)15-31-26(32)19-7-3-4-8-20(19)27(31)33)30-25-14-22(28-16-29-25)21-9-5-6-10-24(21)35-2/h3-14,16H,15H2,1-2H3,(H,28,29,30) |
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| InChIKey | RMMKDAOHCOETTH-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 93.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 466.50 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione (CID 73334952) is 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione is COc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is RMMKDAOHCOETTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-34-23-12-11-18(13-17(23)15-31-26(32)19-7-3-4-8-20(19)27(31)33)30-25-14-22(28-16-29-25)21-9-5-6-10-24(21)35-2/h3-14,16H,15H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione?
2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 466.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 73334952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).