About (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
(E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2017273) has the molecular formula C24H21BrN4O3
and a molecular weight of 493.36 g/mol. Its IUPAC name is (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile |
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| PubChem CID | 2017273 |
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| Molecular Formula | C24H21BrN4O3 |
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| Molecular Weight | 493.36 g/mol |
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| Exact Mass | 492.08 |
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| IUPAC Name | (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile |
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| SMILES | Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N3CCCCC3)c(Oc3ccc(Br)cc3)nc12 |
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| InChI | InChI=1S/C24H21BrN4O3/c1-16-6-5-13-29-21(16)27-22(32-19-9-7-18(25)8-10-19)20(24(29)31)14-17(15-26)23(30)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3/b17-14+ |
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| InChIKey | TYQRAUOEEZCTFD-SAPNQHFASA-N |
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| XLogP | 4.48 |
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| TPSA | 87.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 493.36 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 0 |
| 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)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 2017273) is (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N3CCCCC3)c(Oc3ccc(Br)cc3)nc12.
What is the InChIKey of (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is TYQRAUOEEZCTFD-SAPNQHFASA-N. The full InChI is InChI=1S/C24H21BrN4O3/c1-16-6-5-13-29-21(16)27-22(32-19-9-7-18(25)8-10-19)20(24(29)31)14-17(15-26)23(30)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3/b17-14+.
What are the key properties of (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 493.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2017273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).