2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C21H17F3N4O2S — CID 135926204

About 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135926204) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• PubChem CID: 135926204
• Molecular Formula: C21H17F3N4O2S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.10
• IUPAC Name: 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
• SMILES: Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)n1CC(F)(F)F
• InChI: InChI=1S/C21H17F3N4O2S/c1-12-8-15(13(2)28(12)11-21(22,23)24)17(29)10-31-20-26-18(14-6-4-3-5-7-14)16(9-25)19(30)27-20/h3-8H,10-11H2,1-2H3,(H,26,27,30)
• InChIKey: HWDSUNYEKFOAOQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 91.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135926204) is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)n1CC(F)(F)F.

What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

The InChIKey is HWDSUNYEKFOAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-12-8-15(13(2)28(12)11-21(22,23)24)17(29)10-31-20-26-18(14-6-4-3-5-7-14)16(9-25)19(30)27-20/h3-8H,10-11H2,1-2H3,(H,26,27,30).

What are the key properties of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?

2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 446.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135926204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).