About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866158) has the molecular formula C23H15ClF3N3O2S
and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| PubChem CID | 18866158 |
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| Molecular Formula | C23H15ClF3N3O2S |
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| Molecular Weight | 489.91 g/mol |
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| Exact Mass | 489.05 |
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| IUPAC Name | 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| SMILES | Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 |
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| InChI | InChI=1S/C23H15ClF3N3O2S/c1-12-4-2-3-5-17(12)30-20(29-21(31)15(11-28)22(30)33)19-9-8-18(32-19)14-10-13(23(25,26)27)6-7-16(14)24/h2-10,20,33H,1H3,(H,29,31) |
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| InChIKey | AGYYFCCFPQSGBQ-UHFFFAOYSA-N |
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| XLogP | 6.23 |
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| TPSA | 69.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.91 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866158) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is AGYYFCCFPQSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2S/c1-12-4-2-3-5-17(12)30-20(29-21(31)15(11-28)22(30)33)19-9-8-18(32-19)14-10-13(23(25,26)27)6-7-16(14)24/h2-10,20,33H,1H3,(H,29,31).
What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 489.91 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).