About [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate
[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate (PubChem CID 134531193) has the molecular formula C26H28N4O5
and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate.
Molecular Properties
| Compound Name | [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate |
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| PubChem CID | 134531193 |
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| Molecular Formula | C26H28N4O5 |
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| Molecular Weight | 476.53 g/mol |
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| Exact Mass | 476.21 |
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| IUPAC Name | [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate |
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| SMILES | Cc1c(C(O)CN(C)Cc2cnc(-c3ccc(OC=O)c(N(C)C)c3)nc2)ccc2c1COC2=O |
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| InChI | InChI=1S/C26H28N4O5/c1-16-19(6-7-20-21(16)14-34-26(20)33)23(32)13-30(4)12-17-10-27-25(28-11-17)18-5-8-24(35-15-31)22(9-18)29(2)3/h5-11,15,23,32H,12-14H2,1-4H3 |
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| InChIKey | IPHIQKSNBCSCSJ-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 105.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 476.53 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate?
The IUPAC name of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate (CID 134531193) is [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate.
What is the SMILES notation for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate?
The canonical SMILES for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate is Cc1c(C(O)CN(C)Cc2cnc(-c3ccc(OC=O)c(N(C)C)c3)nc2)ccc2c1COC2=O.
What is the InChIKey of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate?
The InChIKey is IPHIQKSNBCSCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-19(6-7-20-21(16)14-34-26(20)33)23(32)13-30(4)12-17-10-27-25(28-11-17)18-5-8-24(35-15-31)22(9-18)29(2)3/h5-11,15,23,32H,12-14H2,1-4H3.
What are the key properties of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate?
[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate has a molecular weight of 476.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate is sourced from PubChem (CID 134531193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).