diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate

C15H16N2O6 — CID 5469884

IUPACdiethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
SMILESC#CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H16N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h1,7,9-10H,5-6,8H2,2-3H3/b11-10-
InChIKeyZBTXGWUFKXPJEY-KHPPLWFESA-N
MW320.30 g/mol
LogP-0.39
Rot. Bonds6

About diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate

diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate (PubChem CID 5469884) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
PubChem CID5469884
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namediethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
SMILESC#CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C15H16N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h1,7,9-10H,5-6,8H2,2-3H3/b11-10-
InChIKeyZBTXGWUFKXPJEY-KHPPLWFESA-N
XLogP-0.39
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate (CID 5469884) is diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-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 (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
The InChIKey is ZBTXGWUFKXPJEY-KHPPLWFESA-N. The full InChI is InChI=1S/C15H16N2O6/c1-4-8-17-12(18)7-9-16(15(17)21)11(14(20)23-6-3)10-13(19)22-5-2/h1,7,9-10H,5-6,8H2,2-3H3/b11-10-.
What are the key properties of diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate?
diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate has a molecular weight of 320.30 g/mol, XLogP of -0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 5469884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).