2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate

C13H20N2O5 — CID 11616178

IUPAC2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
SMILESCCOC(CC(=O)OCC(C)C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O5/c1-4-19-11(7-12(17)20-8-9(2)3)15-6-5-10(16)14-13(15)18/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,16,18)
InChIKeyNSEHKQYDAMOUTJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.66
Rot. Bonds7

About 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate

2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate (PubChem CID 11616178) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
PubChem CID11616178
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
SMILESCCOC(CC(=O)OCC(C)C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O5/c1-4-19-11(7-12(17)20-8-9(2)3)15-6-5-10(16)14-13(15)18/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,16,18)
InChIKeyNSEHKQYDAMOUTJ-UHFFFAOYSA-N
XLogP0.66
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The IUPAC name of 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate (CID 11616178) is 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate.
What is the SMILES notation for 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The canonical SMILES for 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate is CCOC(CC(=O)OCC(C)C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The InChIKey is NSEHKQYDAMOUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-4-19-11(7-12(17)20-8-9(2)3)15-6-5-10(16)14-13(15)18/h5-6,9,11H,4,7-8H2,1-3H3,(H,14,16,18).
What are the key properties of 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate has a molecular weight of 284.31 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate is sourced from PubChem (CID 11616178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).