[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate

C27H37F3N2O4Si — CID 135066862

About [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 135066862) has the molecular formula C27H37F3N2O4Si and a molecular weight of 538.68 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 135066862
• Molecular Formula: C27H37F3N2O4Si
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.25
• IUPAC Name: [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)cc(C(F)(F)F)cc1OC(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C27H37F3N2O4Si/c1-16(2)37(17(3)4,24-31-12-11-13-32-24)21-19(35-22(33)25(5,6)7)14-18(27(28,29)30)15-20(21)36-23(34)26(8,9)10/h11-17H,1-10H3
• InChIKey: HEWPMRCOQJSDFM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate (CID 135066862) is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate is CC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)cc(C(F)(F)F)cc1OC(=O)C(C)(C)C)C(C)C.

What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate?

The InChIKey is HEWPMRCOQJSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O4Si/c1-16(2)37(17(3)4,24-31-12-11-13-32-24)21-19(35-22(33)25(5,6)7)14-18(27(28,29)30)15-20(21)36-23(34)26(8,9)10/h11-17H,1-10H3.

What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate?

[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 538.68 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-(trifluoromethyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135066862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).