About (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2022201) has the molecular formula C22H19ClN4O4
and a molecular weight of 438.87 g/mol. Its IUPAC name is (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide |
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| PubChem CID | 2022201 |
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| Molecular Formula | C22H19ClN4O4 |
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| Molecular Weight | 438.87 g/mol |
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| Exact Mass | 438.11 |
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| IUPAC Name | (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide |
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| SMILES | COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2Cl)nc2ccccn2c1=O |
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| InChI | InChI=1S/C22H19ClN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+ |
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| InChIKey | NEFGDMZFTZISBN-FYWRMAATSA-N |
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| XLogP | 3.20 |
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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 | 8 |
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| Heavy Atoms | 31 |
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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 | 438.87 |
| LogP ≤ 5 | 3.20 |
| 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)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 2022201) is (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2Cl)nc2ccccn2c1=O.
What is the InChIKey of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is NEFGDMZFTZISBN-FYWRMAATSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+.
What are the key properties of (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 438.87 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2022201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).