8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol

C57H69BrF9N11O12Si2 — CID 158222911

About 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol

8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol (PubChem CID 158222911) has the molecular formula C57H69BrF9N11O12Si2 and a molecular weight of 1407.30 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol
• PubChem CID: 158222911
• Molecular Formula: C57H69BrF9N11O12Si2
• Molecular Weight: 1407.30 g/mol
• Exact Mass: 1405.37
• IUPAC Name: 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol
• SMILES: CCO.Cn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(C(F)(F)F)c1)=N2.Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H25F3N4O4Si.C15H12F3N3O3.C13H21BrN4O3Si.C7H5F3O.C2H6O/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-32(3,4)5)18(24-16)31-14-8-6-7-13(11-14)20(21,22)23;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-9-5-3-4-8(6-9)15(16,17)18;1-16-10-9(11(19)17(2)13(16)20)18(12(14)15-10)8-21-6-7-22(3,4)5;8-7(9,10)5-2-1-3-6(11)4-5;1-2-3/h6-8,11H,9-10,12H2,1-5H3;3-6H,7H2,1-2H3;6-8H2,1-5H3;1-4,11H;3H,2H2,1H3
• InChIKey: GDLNWKUSVYNIQV-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 257.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.30
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol?

The IUPAC name of 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol (CID 158222911) is 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol.

What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol?

The canonical SMILES for 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol is CCO.Cn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(C(F)(F)F)c1)=N2.Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol?

The InChIKey is GDLNWKUSVYNIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O4Si.C15H12F3N3O3.C13H21BrN4O3Si.C7H5F3O.C2H6O/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-32(3,4)5)18(24-16)31-14-8-6-7-13(11-14)20(21,22)23;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-9-5-3-4-8(6-9)15(16,17)18;1-16-10-9(11(19)17(2)13(16)20)18(12(14)15-10)8-21-6-7-22(3,4)5;8-7(9,10)5-2-1-3-6(11)4-5;1-2-3/h6-8,11H,9-10,12H2,1-5H3;3-6H,7H2,1-2H3;6-8H2,1-5H3;1-4,11H;3H,2H2,1H3.

What are the key properties of 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol?

8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol has a molecular weight of 1407.30 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1,3-dimethyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1,3-dimethyl-6-[3-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol;3-(trifluoromethyl)phenol is sourced from PubChem (CID 158222911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).