diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

C16H19ClN2O8 — CID 5470767

IUPACdiethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7-
InChIKeyBOMIWOJHWUDZFZ-XFFZJAGNSA-N
MW402.79 g/mol
LogP0.19
Rot. Bonds8

About diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (PubChem CID 5470767) has the molecular formula C16H19ClN2O8 and a molecular weight of 402.79 g/mol. Its IUPAC name is diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
PubChem CID5470767
Molecular FormulaC16H19ClN2O8
Molecular Weight402.79 g/mol
Exact Mass402.08
IUPAC Namediethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7-
InChIKeyBOMIWOJHWUDZFZ-XFFZJAGNSA-N
XLogP0.19
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 50.19
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'}

Analyze diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate with MolForge

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Related Compounds

2-Butenedioic acid,4-dioxopyrimidin-1-yl]-, diethyl ester, cis-
CID 5468905
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (Z)-
CID 5469884
Fumaric acid,4-dioxo-1H,3H-pyrimidinyl]-, diethyl ester
CID 5470768
Thymine,3-bis[1,2-bis(ethoxycarbonyl)ethenyl]-
CID 6382533
Ethyl 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 362785
2-Butenedioic acid,4-dioxopyrimidin-1-yl-, diethyl ester, (E)-
CID 5468904
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-(2-propenyl)-, trans
CID 5468906
diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 5468907
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (E)-
CID 5469885
diethyl (E)-2-(5-chloro-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470766
Uracil,3-bis[1,2-bis(ethoxycarbonyl)ethenyl]-
CID 6381423
ethyl 1,2,3-trimethyl-6-oxo-2H-pyrimidine-4-carboxylate
CID 102408070

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (CID 5470767) is diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The InChIKey is BOMIWOJHWUDZFZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7-.
What are the key properties of diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate has a molecular weight of 402.79 g/mol, XLogP of 0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is sourced from PubChem (CID 5470767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).