diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate

C16H20N2O6 — CID 5468907

IUPACdiethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)c(C)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O6/c1-5-8-17-14(20)11(4)10-18(16(17)22)12(15(21)24-7-3)9-13(19)23-6-2/h5,9-10H,1,6-8H2,2-4H3/b12-9+
InChIKeyINJQKIUGLGZYOW-FMIVXFBMSA-N
MW336.34 g/mol
LogP0.47
Rot. Bonds7

About diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate

diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (PubChem CID 5468907) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
PubChem CID5468907
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namediethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)c(C)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C16H20N2O6/c1-5-8-17-14(20)11(4)10-18(16(17)22)12(15(21)24-7-3)9-13(19)23-6-2/h5,9-10H,1,6-8H2,2-4H3/b12-9+
InChIKeyINJQKIUGLGZYOW-FMIVXFBMSA-N
XLogP0.47
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butenedioic acid,4-dioxopyrimidin-1-yl]-, diethyl ester, cis-
CID 5468905
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (Z)-
CID 5469884
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
Allyl (5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetate
CID 376609
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
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-(2-propenyl)-, trans
CID 5468906
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (E)-
CID 5469885

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (CID 5468907) is diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is C=CCn1c(=O)c(C)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The InChIKey is INJQKIUGLGZYOW-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-5-8-17-14(20)11(4)10-18(16(17)22)12(15(21)24-7-3)9-13(19)23-6-2/h5,9-10H,1,6-8H2,2-4H3/b12-9+.
What are the key properties of diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate has a molecular weight of 336.34 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 5468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).