2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate

C18H16N2O6 — CID 10618225

IUPAC2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N2O6/c1-13(21)26-10-9-25-12-20-11-15(17(23)19-18(20)24)7-8-16(22)14-5-3-2-4-6-14/h2-6,11H,9-10,12H2,1H3,(H,19,23,24)
InChIKeyGQHDLLDAUBHDQU-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.31
Rot. Bonds6

About 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate

2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate (PubChem CID 10618225) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
PubChem CID10618225
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N2O6/c1-13(21)26-10-9-25-12-20-11-15(17(23)19-18(20)24)7-8-16(22)14-5-3-2-4-6-14/h2-6,11H,9-10,12H2,1H3,(H,19,23,24)
InChIKeyGQHDLLDAUBHDQU-UHFFFAOYSA-N
XLogP0.31
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
CID 10737882
2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
CID 10619271
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate
CID 10948287
[3-acetyloxy-2-[[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]methoxy]propyl] acetate
CID 70870949
5-amino-1-(2-methoxyethoxymethyl)pyrimidine-2,4-dione
CID 165473870
2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate
CID 11078594
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
5-fluoro-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]pyrimidine-2,4-dione
CID 172965199
5-fluoro-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
CID 171988633
2-(imidazo[4,5-b]pyridin-3-ylmethoxy)ethyl acetate
CID 68879998

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate (CID 10618225) is 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate is CC(=O)OCCOCn1cc(C#CC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate?
The InChIKey is GQHDLLDAUBHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-13(21)26-10-9-25-12-20-11-15(17(23)19-18(20)24)7-8-16(22)14-5-3-2-4-6-14/h2-6,11H,9-10,12H2,1H3,(H,19,23,24).
What are the key properties of 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate?
2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate has a molecular weight of 356.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate is sourced from PubChem (CID 10618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).