2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C25H19ClF3N3O2S — CID 18866214

About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866214) has the molecular formula C25H19ClF3N3O2S and a molecular weight of 517.96 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 18866214
• Molecular Formula: C25H19ClF3N3O2S
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.08
• IUPAC Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: CC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
• InChI: InChI=1S/C25H19ClF3N3O2S/c1-13(2)14-3-6-16(7-4-14)32-22(31-23(33)18(12-30)24(32)35)21-10-9-20(34-21)17-11-15(25(27,28)29)5-8-19(17)26/h3-11,13,22,35H,1-2H3,(H,31,33)
• InChIKey: APXSVDQGAYLXAP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 69.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866214) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1.

What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The InChIKey is APXSVDQGAYLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S/c1-13(2)14-3-6-16(7-4-14)32-22(31-23(33)18(12-30)24(32)35)21-10-9-20(34-21)17-11-15(25(27,28)29)5-8-19(17)26/h3-11,13,22,35H,1-2H3,(H,31,33).

What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 517.96 g/mol, XLogP of 7.04, 4 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]-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).