3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C22H26F6N4O5Si — CID 90403331

IUPAC3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C22H26F6N4O5Si/c1-30-17-16(18(33)31(20(30)34)9-8-21(23,24)25)32(13-35-10-11-38(2,3)4)19(29-17)36-14-6-5-7-15(12-14)37-22(26,27)28/h5-7,12H,8-11,13H2,1-4H3
InChIKeyXEONQQZVVDBWRY-UHFFFAOYSA-N
MW568.55 g/mol
LogP4.85
Rot. Bonds10

About 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90403331) has the molecular formula C22H26F6N4O5Si and a molecular weight of 568.55 g/mol. Its IUPAC name is 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90403331
Molecular FormulaC22H26F6N4O5Si
Molecular Weight568.55 g/mol
Exact Mass568.16
IUPAC Name3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C22H26F6N4O5Si/c1-30-17-16(18(33)31(20(30)34)9-8-21(23,24)25)32(13-35-10-11-38(2,3)4)19(29-17)36-14-6-5-7-15(12-14)37-22(26,27)28/h5-7,12H,8-11,13H2,1-4H3
InChIKeyXEONQQZVVDBWRY-UHFFFAOYSA-N
XLogP4.85
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90403331) is 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.
What is the InChIKey of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is XEONQQZVVDBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4O5Si/c1-30-17-16(18(33)31(20(30)34)9-8-21(23,24)25)32(13-35-10-11-38(2,3)4)19(29-17)36-14-6-5-7-15(12-14)37-22(26,27)28/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 568.55 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90403331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).