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

C11H16N2O5 — CID 11594062

IUPACethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
SMILESCCOC(=O)CC(OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-17-9(7-10(15)18-4-2)13-6-5-8(14)12-11(13)16/h5-6,9H,3-4,7H2,1-2H3,(H,12,14,16)
InChIKeySPSAKDJYRHRARA-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.02
Rot. Bonds6

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

ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate (PubChem CID 11594062) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
PubChem CID11594062
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Nameethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate
SMILESCCOC(=O)CC(OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-17-9(7-10(15)18-4-2)13-6-5-8(14)12-11(13)16/h5-6,9H,3-4,7H2,1-2H3,(H,12,14,16)
InChIKeySPSAKDJYRHRARA-UHFFFAOYSA-N
XLogP0.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The IUPAC name of ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate (CID 11594062) is ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The canonical SMILES for ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate is CCOC(=O)CC(OCC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
The InChIKey is SPSAKDJYRHRARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-17-9(7-10(15)18-4-2)13-6-5-8(14)12-11(13)16/h5-6,9H,3-4,7H2,1-2H3,(H,12,14,16).
What are the key properties of ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate?
ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate has a molecular weight of 256.26 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dioxopyrimidin-1-yl)-3-ethoxypropanoate is sourced from PubChem (CID 11594062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).