diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

C16H20N2O8 — CID 5468905

IUPACdiethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O8/c1-4-24-13(20)9-11(15(22)26-6-3)17-8-7-12(19)18(16(17)23)10-14(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b11-9-
InChIKeyRPACIQPWGRDKMR-LUAWRHEFSA-N
MW368.34 g/mol
LogP-0.46
Rot. Bonds8

About diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (PubChem CID 5468905) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
PubChem CID5468905
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Namediethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O8/c1-4-24-13(20)9-11(15(22)26-6-3)17-8-7-12(19)18(16(17)23)10-14(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b11-9-
InChIKeyRPACIQPWGRDKMR-LUAWRHEFSA-N
XLogP-0.46
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl acetate
CID 2843129
Orotic acid, 1,3-dimethyl-, methyl ester
CID 557715
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (Z)-
CID 5469884
diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470765
Maleic acid,4-dioxo-1H,3H-pyrimidinyl]-, diethyl ester
CID 5470767
Fumaric acid,4-dioxo-1H,3H-pyrimidinyl]-, diethyl ester
CID 5470768
Thymine,3-bis[1,2-bis(ethoxycarbonyl)ethenyl]-
CID 6382533
Ethyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 130005141
Ethyl 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 362785
Uracil,2-bis(ethoxycarbonyl)ethenyl]-, cis-
CID 5468899
diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 5468900
2-Butenedioic acid,4-dioxopyrimidin-1-yl-, diethyl ester, (E)-
CID 5468904

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (CID 5468905) is diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The InChIKey is RPACIQPWGRDKMR-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-4-24-13(20)9-11(15(22)26-6-3)17-8-7-12(19)18(16(17)23)10-14(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b11-9-.
What are the key properties of diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate has a molecular weight of 368.34 g/mol, XLogP of -0.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is sourced from PubChem (CID 5468905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).