4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C26H19F2N3O2S — CID 168589016

About 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589016) has the molecular formula C26H19F2N3O2S and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168589016
• Molecular Formula: C26H19F2N3O2S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.12
• IUPAC Name: 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
• SMILES: CSc1nc(-c2ccc(OCc3cccc(F)c3)c(Cc3cccc(F)c3)c2)c(C#N)c(=O)[nH]1
• InChI: InChI=1S/C26H19F2N3O2S/c1-34-26-30-24(22(14-29)25(32)31-26)18-8-9-23(33-15-17-5-3-7-21(28)12-17)19(13-18)10-16-4-2-6-20(27)11-16/h2-9,11-13H,10,15H2,1H3,(H,30,31,32)
• InChIKey: DNLBLIQLLZBFKG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589016) is 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(OCc3cccc(F)c3)c(Cc3cccc(F)c3)c2)c(C#N)c(=O)[nH]1.

What is the InChIKey of 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The InChIKey is DNLBLIQLLZBFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O2S/c1-34-26-30-24(22(14-29)25(32)31-26)18-8-9-23(33-15-17-5-3-7-21(28)12-17)19(13-18)10-16-4-2-6-20(27)11-16/h2-9,11-13H,10,15H2,1H3,(H,30,31,32).

What are the key properties of 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 475.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).