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

C20H25F3N4O5Si — CID 90403683

IUPAC1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C20H25F3N4O5Si/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23/h6-8,11H,9-10,12H2,1-5H3
InChIKeyBMFMOBFETKUCMO-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.44
Rot. Bonds8

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

1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90403683) has the molecular formula C20H25F3N4O5Si and a molecular weight of 486.52 g/mol. Its IUPAC name is 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90403683
Molecular FormulaC20H25F3N4O5Si
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C20H25F3N4O5Si/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23/h6-8,11H,9-10,12H2,1-5H3
InChIKeyBMFMOBFETKUCMO-UHFFFAOYSA-N
XLogP3.44
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90403683) is 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is BMFMOBFETKUCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5Si/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23/h6-8,11H,9-10,12H2,1-5H3.
What are the key properties of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 486.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90403683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).