2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate

C19H18N2O6 — CID 10737882

IUPAC2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(=O)c2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H18N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11H,8-9,12H2,1-2H3,(H,20,24,25)
InChIKeyLOIYBTXTLCFTCX-UHFFFAOYSA-N
MW370.36 g/mol
LogP0.62
Rot. Bonds6

About 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate

2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate (PubChem CID 10737882) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
PubChem CID10737882
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(=O)c2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H18N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11H,8-9,12H2,1-2H3,(H,20,24,25)
InChIKeyLOIYBTXTLCFTCX-UHFFFAOYSA-N
XLogP0.62
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate (CID 10737882) is 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate is CC(=O)OCCOCn1cc(C#CC(=O)c2cccc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The InChIKey is LOIYBTXTLCFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11H,8-9,12H2,1-2H3,(H,20,24,25).
What are the key properties of 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate has a molecular weight of 370.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate is sourced from PubChem (CID 10737882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).