About 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile
2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile (PubChem CID 118182371) has the molecular formula C25H21ClN4O2
and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile |
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| PubChem CID | 118182371 |
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| Molecular Formula | C25H21ClN4O2 |
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| Molecular Weight | 444.92 g/mol |
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| Exact Mass | 444.14 |
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| IUPAC Name | 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile |
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| SMILES | Cc1c(N2C(=O)N(Cc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)ccc(C#N)c1Cl |
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| InChI | InChI=1S/C25H21ClN4O2/c1-16-21(9-8-20(14-27)22(16)26)30-23(31)25(2,3)29(24(30)32)15-17-4-6-18(7-5-17)19-10-12-28-13-11-19/h4-13H,15H2,1-3H3 |
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| InChIKey | XNGGVKLJWCSSBU-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 77.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.92 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile (CID 118182371) is 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(Cc3ccc(-c4ccncc4)cc3)C(C)(C)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is XNGGVKLJWCSSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-16-21(9-8-20(14-27)22(16)26)30-23(31)25(2,3)29(24(30)32)15-17-4-6-18(7-5-17)19-10-12-28-13-11-19/h4-13H,15H2,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 444.92 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-4-ylphenyl)methyl]imidazolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 118182371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).