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

C12H16N2O4 — CID 79023597

IUPAC2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)ccn(CC)c1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-9(11(16)17)5-8-14-10(15)6-7-13(4-2)12(14)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyGJYHAGXGZFZSNZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.45
Rot. Bonds5

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

2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 79023597) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
PubChem CID79023597
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)ccn(CC)c1=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-9(11(16)17)5-8-14-10(15)6-7-13(4-2)12(14)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyGJYHAGXGZFZSNZ-UHFFFAOYSA-N
XLogP0.45
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.45
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-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid (CID 79023597) is 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid is CCC(=CCn1c(=O)ccn(CC)c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is GJYHAGXGZFZSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(11(16)17)5-8-14-10(15)6-7-13(4-2)12(14)18/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid?
2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-ethyl-2,6-dioxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 79023597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).