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

C23H31F3N4O5Si — CID 90440984

IUPAC1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C23H31F3N4O5Si/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26/h8-10,14H,6-7,11-13,15H2,1-5H3
InChIKeyZAALYIXTBRISJJ-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.70
Rot. Bonds11

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

1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90440984) has the molecular formula C23H31F3N4O5Si and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90440984
Molecular FormulaC23H31F3N4O5Si
Molecular Weight528.60 g/mol
Exact Mass528.20
IUPAC Name1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C23H31F3N4O5Si/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26/h8-10,14H,6-7,11-13,15H2,1-5H3
InChIKeyZAALYIXTBRISJJ-UHFFFAOYSA-N
XLogP4.70
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.70
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-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90440984) is 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is ZAALYIXTBRISJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O5Si/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26/h8-10,14H,6-7,11-13,15H2,1-5H3.
What are the key properties of 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 528.60 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90440984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).