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

C15H18N2O6 — CID 5468906

IUPACdiethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H18N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-10+
InChIKeyHGLPMBDVMXOGKQ-ZHACJKMWSA-N
MW322.32 g/mol
LogP0.16
Rot. Bonds7

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

diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (PubChem CID 5468906) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
PubChem CID5468906
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namediethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
SMILESC=CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H18N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-10+
InChIKeyHGLPMBDVMXOGKQ-ZHACJKMWSA-N
XLogP0.16
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.16
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'}

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Related Compounds

CID 2843129
CID 2843129
CID 557715
CID 557715
CID 5468905
CID 5468905
CID 5469884
CID 5469884
CID 5470765
CID 5470765
CID 5470767
CID 5470767
CID 5470768
CID 5470768
CID 6382533
CID 6382533
CID 130005141
CID 130005141
CID 362785
CID 362785
CID 5468899
CID 5468899
CID 5468900
CID 5468900

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate (CID 5468906) is diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is C=CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
The InChIKey is HGLPMBDVMXOGKQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-10+.
What are the key properties of diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate?
diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate has a molecular weight of 322.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 5468906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).