About (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 2007678) has the molecular formula C25H17FN4O3
and a molecular weight of 440.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide |
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| PubChem CID | 2007678 |
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| Molecular Formula | C25H17FN4O3 |
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| Molecular Weight | 440.43 g/mol |
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| Exact Mass | 440.13 |
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| IUPAC Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide |
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| SMILES | Cc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)cc1 |
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| InChI | InChI=1S/C25H17FN4O3/c1-16-9-11-18(12-10-16)28-23(31)17(15-27)14-19-24(33-21-7-3-2-6-20(21)26)29-22-8-4-5-13-30(22)25(19)32/h2-14H,1H3,(H,28,31)/b17-14+ |
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| InChIKey | BKSXIWWQKIWHCQ-SAPNQHFASA-N |
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| XLogP | 4.48 |
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| TPSA | 96.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 440.43 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 2007678) is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)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-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is BKSXIWWQKIWHCQ-SAPNQHFASA-N. The full InChI is InChI=1S/C25H17FN4O3/c1-16-9-11-18(12-10-16)28-23(31)17(15-27)14-19-24(33-21-7-3-2-6-20(21)26)29-22-8-4-5-13-30(22)25(19)32/h2-14H,1H3,(H,28,31)/b17-14+.
What are the key properties of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 440.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).