ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

C12H16N2O4 — CID 138968655

IUPACethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESC=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17)
InChIKeySDCRKHSLSPHKPZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.22
Rot. Bonds6

About ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (PubChem CID 138968655) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
PubChem CID138968655
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESC=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17)
InChIKeySDCRKHSLSPHKPZ-UHFFFAOYSA-N
XLogP0.22
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (CID 138968655) is ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is C=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The InChIKey is SDCRKHSLSPHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17).
What are the key properties of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate has a molecular weight of 252.27 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is sourced from PubChem (CID 138968655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).