About 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 118194527) has the molecular formula C26H34F3N5O3
and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
Molecular Properties
| Compound Name | 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one |
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| PubChem CID | 118194527 |
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| Molecular Formula | C26H34F3N5O3 |
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| Molecular Weight | 521.58 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one |
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| SMILES | CN(C)CCOc1ccc(CCN2c3nc(N4CC5CCC(C4)O5)cc(=O)n3CC2(C)C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H34F3N5O3/c1-25(26(27,28)29)17-33-23(35)14-22(32-15-20-8-9-21(16-32)37-20)30-24(33)34(25)11-10-18-4-6-19(7-5-18)36-13-12-31(2)3/h4-7,14,20-21H,8-13,15-17H2,1-3H3 |
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| InChIKey | XJTOECGVURGHAO-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 63.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.58 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (CID 118194527) is 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is CN(C)CCOc1ccc(CCN2c3nc(N4CC5CCC(C4)O5)cc(=O)n3CC2(C)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is XJTOECGVURGHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-25(26(27,28)29)17-33-23(35)14-22(32-15-20-8-9-21(16-32)37-20)30-24(33)34(25)11-10-18-4-6-19(7-5-18)36-13-12-31(2)3/h4-7,14,20-21H,8-13,15-17H2,1-3H3.
What are the key properties of 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 521.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 118194527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).