[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate

C17H24N2O7Si — CID 70870949

IUPAC[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1cc(C#C[Si](C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N2O7Si/c1-12(20)24-9-15(10-25-13(2)21)26-11-19-8-14(6-7-27(3,4)5)16(22)18-17(19)23/h8,15H,9-11H2,1-5H3,(H,18,22,23)
InChIKeyRRPLIAZWCFJKEC-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.23
Rot. Bonds7

About [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate

[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate (PubChem CID 70870949) has the molecular formula C17H24N2O7Si and a molecular weight of 396.47 g/mol. Its IUPAC name is [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate
PubChem CID70870949
Molecular FormulaC17H24N2O7Si
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1cc(C#C[Si](C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N2O7Si/c1-12(20)24-9-15(10-25-13(2)21)26-11-19-8-14(6-7-27(3,4)5)16(22)18-17(19)23/h8,15H,9-11H2,1-5H3,(H,18,22,23)
InChIKeyRRPLIAZWCFJKEC-UHFFFAOYSA-N
XLogP0.23
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate (CID 70870949) is [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate is CC(=O)OCC(COC(C)=O)OCn1cc(C#C[Si](C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate?
The InChIKey is RRPLIAZWCFJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7Si/c1-12(20)24-9-15(10-25-13(2)21)26-11-19-8-14(6-7-27(3,4)5)16(22)18-17(19)23/h8,15H,9-11H2,1-5H3,(H,18,22,23).
What are the key properties of [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate?
[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate has a molecular weight of 396.47 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate is sourced from PubChem (CID 70870949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).