About (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 2016575) has the molecular formula C21H17FN4O4
and a molecular weight of 408.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide |
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| PubChem CID | 2016575 |
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| Molecular Formula | C21H17FN4O4 |
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| Molecular Weight | 408.39 g/mol |
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| Exact Mass | 408.12 |
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| IUPAC Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide |
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| SMILES | COCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O |
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| InChI | InChI=1S/C21H17FN4O4/c1-29-11-9-24-19(27)14(13-23)12-15-20(30-17-7-3-2-6-16(17)22)25-18-8-4-5-10-26(18)21(15)28/h2-8,10,12H,9,11H2,1H3,(H,24,27)/b14-12+ |
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| InChIKey | VGQZXCDYJRBNOS-WYMLVPIESA-N |
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| XLogP | 2.30 |
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| TPSA | 105.72 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 | 30 |
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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 | 408.39 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 2016575) is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is VGQZXCDYJRBNOS-WYMLVPIESA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-29-11-9-24-19(27)14(13-23)12-15-20(30-17-7-3-2-6-16(17)22)25-18-8-4-5-10-26(18)21(15)28/h2-8,10,12H,9,11H2,1H3,(H,24,27)/b14-12+.
What are the key properties of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 408.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 2016575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).