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

C25H35F3N4O6Si — CID 90440987

IUPAC1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C25H35F3N4O6Si/c1-6-7-11-31-22(33)20-21(30(2)24(31)34)29-23(32(20)17-35-14-15-39(3,4)5)37-13-12-36-18-9-8-10-19(16-18)38-25(26,27)28/h8-10,16H,6-7,11-15,17H2,1-5H3
InChIKeyYMAOLOAFCQAWSO-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.37
Rot. Bonds14

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

1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90440987) has the molecular formula C25H35F3N4O6Si and a molecular weight of 572.66 g/mol. Its IUPAC name is 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90440987
Molecular FormulaC25H35F3N4O6Si
Molecular Weight572.66 g/mol
Exact Mass572.23
IUPAC Name1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C25H35F3N4O6Si/c1-6-7-11-31-22(33)20-21(30(2)24(31)34)29-23(32(20)17-35-14-15-39(3,4)5)37-13-12-36-18-9-8-10-19(16-18)38-25(26,27)28/h8-10,16H,6-7,11-15,17H2,1-5H3
InChIKeyYMAOLOAFCQAWSO-UHFFFAOYSA-N
XLogP4.37
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90440987) is 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is YMAOLOAFCQAWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O6Si/c1-6-7-11-31-22(33)20-21(30(2)24(31)34)29-23(32(20)17-35-14-15-39(3,4)5)37-13-12-36-18-9-8-10-19(16-18)38-25(26,27)28/h8-10,16H,6-7,11-15,17H2,1-5H3.
What are the key properties of 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 572.66 g/mol, XLogP of 4.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90440987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).