4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate

C12H14N2O6 — CID 122466899

IUPAC4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-19-9(15)3-4-10(16)20-6-5-8-7-13-12(18)14-11(8)17/h3-4,7H,2,5-6H2,1H3,(H2,13,14,17,18)/b4-3+
InChIKeyGUZRMBKFFMWUDF-ONEGZZNKSA-N
MW282.25 g/mol
LogP-0.73
Rot. Bonds6

About 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 122466899) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID122466899
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-19-9(15)3-4-10(16)20-6-5-8-7-13-12(18)14-11(8)17/h3-4,7H,2,5-6H2,1H3,(H2,13,14,17,18)/b4-3+
InChIKeyGUZRMBKFFMWUDF-ONEGZZNKSA-N
XLogP-0.73
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate (CID 122466899) is 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is GUZRMBKFFMWUDF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-19-9(15)3-4-10(16)20-6-5-8-7-13-12(18)14-11(8)17/h3-4,7H,2,5-6H2,1H3,(H2,13,14,17,18)/b4-3+.
What are the key properties of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 282.25 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 122466899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).