2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid

C11H14N2O4 — CID 79023592

IUPAC2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)ccn(C)c1=O)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-3-8(10(15)16)4-7-13-9(14)5-6-12(2)11(13)17/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyGRKPDGISFUOLBO-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.03
Rot. Bonds4

About 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid

2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 79023592) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID79023592
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)ccn(C)c1=O)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-3-8(10(15)16)4-7-13-9(14)5-6-12(2)11(13)17/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyGRKPDGISFUOLBO-UHFFFAOYSA-N
XLogP-0.03
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid (CID 79023592) is 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid is CCC(=CCn1c(=O)ccn(C)c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is GRKPDGISFUOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-8(10(15)16)4-7-13-9(14)5-6-12(2)11(13)17/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 79023592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).