3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

C25H37F3N4O4Si — CID 15840655

About 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (PubChem CID 15840655) has the molecular formula C25H37F3N4O4Si and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
• PubChem CID: 15840655
• Molecular Formula: C25H37F3N4O4Si
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.25
• IUPAC Name: 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
• SMILES: C[Si](C)(C)CCOCn1ccc(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
• InChI: InChI=1S/C25H37F3N4O4Si/c1-37(2,3)18-17-35-20-31-12-9-23(33)32(24(31)34)11-6-10-29-13-15-30(16-14-29)21-7-4-5-8-22(21)36-19-25(26,27)28/h4-5,7-9,12H,6,10-11,13-20H2,1-3H3
• InChIKey: CXKLYJNQDGWHKX-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 68.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (CID 15840655) is 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is C[Si](C)(C)CCOCn1ccc(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.

What is the InChIKey of 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The InChIKey is CXKLYJNQDGWHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O4Si/c1-37(2,3)18-17-35-20-31-12-9-23(33)32(24(31)34)11-6-10-29-13-15-30(16-14-29)21-7-4-5-8-22(21)36-19-25(26,27)28/h4-5,7-9,12H,6,10-11,13-20H2,1-3H3.

What are the key properties of 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 542.68 g/mol, XLogP of 3.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15840655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).