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

C10H12N2O5 — CID 63898906

IUPACethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O5/c1-2-17-9(15)5-7(13)6-12-4-3-8(14)11-10(12)16/h3-4H,2,5-6H2,1H3,(H,11,14,16)
InChIKeyHHNZPKAFBOJYNE-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.94
Rot. Bonds5

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

ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate (PubChem CID 63898906) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
PubChem CID63898906
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Nameethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O5/c1-2-17-9(15)5-7(13)6-12-4-3-8(14)11-10(12)16/h3-4H,2,5-6H2,1H3,(H,11,14,16)
InChIKeyHHNZPKAFBOJYNE-UHFFFAOYSA-N
XLogP-0.94
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[cyclopropyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 47794810
N-carbamoyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 63812524
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
2-(2,4-dioxopyrimidin-1-yl)-N-propylacetamide
CID 30662441
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
methyl 3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]propanoate
CID 61010746
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632745
ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
CID 63898720
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562
1-[2-(2-ethoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62025394
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]acetic acid
CID 54901429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate (CID 63898906) is ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate?
The InChIKey is HHNZPKAFBOJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-17-9(15)5-7(13)6-12-4-3-8(14)11-10(12)16/h3-4H,2,5-6H2,1H3,(H,11,14,16).
What are the key properties of ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate?
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate has a molecular weight of 240.21 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63898906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).