About 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 162619846) has the molecular formula C22H16ClF2N5O3
and a molecular weight of 471.85 g/mol. Its IUPAC name is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
Molecular Properties
| Compound Name | 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile |
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| PubChem CID | 162619846 |
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| Molecular Formula | C22H16ClF2N5O3 |
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| Molecular Weight | 471.85 g/mol |
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| Exact Mass | 471.09 |
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| IUPAC Name | 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile |
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| SMILES | [H]/N=C/C(=C)c1ccc(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(=O)[nH]1 |
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| InChI | InChI=1S/C22H16ClF2N5O3/c1-12(8-26)17-4-3-14(20(31)29-17)10-30-11-28-19(22(2,24)25)18(21(30)32)33-16-6-13(9-27)5-15(23)7-16/h3-8,11,26H,1,10H2,2H3,(H,29,31)/b26-8+ |
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| InChIKey | ZJHHWONXHOOZCV-MWRNPHMMSA-N |
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| XLogP | 4.07 |
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| TPSA | 124.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 471.85 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 162619846) is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is [H]/N=C/C(=C)c1ccc(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(=O)[nH]1.
What is the InChIKey of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is ZJHHWONXHOOZCV-MWRNPHMMSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3/c1-12(8-26)17-4-3-14(20(31)29-17)10-30-11-28-19(22(2,24)25)18(21(30)32)33-16-6-13(9-27)5-15(23)7-16/h3-8,11,26H,1,10H2,2H3,(H,29,31)/b26-8+.
What are the key properties of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 471.85 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 162619846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).