About 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866242) has the molecular formula C26H21ClF3N3O2S
and a molecular weight of 531.99 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| PubChem CID | 18866242 |
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| Molecular Formula | C26H21ClF3N3O2S |
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| Molecular Weight | 531.99 g/mol |
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| Exact Mass | 531.10 |
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| IUPAC Name | 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| SMILES | CCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1 |
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| InChI | InChI=1S/C26H21ClF3N3O2S/c1-2-3-4-15-5-8-17(9-6-15)33-23(32-24(34)19(14-31)25(33)36)22-12-11-21(35-22)18-13-16(26(28,29)30)7-10-20(18)27/h5-13,23,36H,2-4H2,1H3,(H,32,34) |
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| InChIKey | QMNWUTWMTGQENB-UHFFFAOYSA-N |
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| XLogP | 7.26 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.99 |
| LogP ≤ 5 | 7.26 |
| 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 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866242) is 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is QMNWUTWMTGQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2S/c1-2-3-4-15-5-8-17(9-6-15)33-23(32-24(34)19(14-31)25(33)36)22-12-11-21(35-22)18-13-16(26(28,29)30)7-10-20(18)27/h5-13,23,36H,2-4H2,1H3,(H,32,34).
What are the key properties of 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 531.99 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).