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

C11H12N2O6 — CID 122466898

IUPAC4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O6/c1-18-8(14)2-3-9(15)19-5-4-7-6-12-11(17)13-10(7)16/h2-3,6H,4-5H2,1H3,(H2,12,13,16,17)/b3-2+
InChIKeyZDUWZLXIAOZRKN-NSCUHMNNSA-N
MW268.22 g/mol
LogP-1.12
Rot. Bonds5

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

4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122466898) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122466898
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O6/c1-18-8(14)2-3-9(15)19-5-4-7-6-12-11(17)13-10(7)16/h2-3,6H,4-5H2,1H3,(H2,12,13,16,17)/b3-2+
InChIKeyZDUWZLXIAOZRKN-NSCUHMNNSA-N
XLogP-1.12
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-1.12
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-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 122466898) is 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=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-methyl (E)-but-2-enedioate?
The InChIKey is ZDUWZLXIAOZRKN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-18-8(14)2-3-9(15)19-5-4-7-6-12-11(17)13-10(7)16/h2-3,6H,4-5H2,1H3,(H2,12,13,16,17)/b3-2+.
What are the key properties of 4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 268.22 g/mol, XLogP of -1.12, 5 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-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122466898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).