2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate

C16H15N5O5 — CID 10948287

IUPAC2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate
SMILESC=C(N=[N+]=[N-])c1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15N5O5/c1-11(19-20-17)13-9-21(16(24)18-14(13)22)10-25-7-8-26-15(23)12-5-3-2-4-6-12/h2-6,9H,1,7-8,10H2,(H,18,22,24)
InChIKeyYWOINLVYWBBEBJ-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.65
Rot. Bonds8

About 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate

2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate (PubChem CID 10948287) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate
PubChem CID10948287
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC Name2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate
SMILESC=C(N=[N+]=[N-])c1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15N5O5/c1-11(19-20-17)13-9-21(16(24)18-14(13)22)10-25-7-8-26-15(23)12-5-3-2-4-6-12/h2-6,9H,1,7-8,10H2,(H,18,22,24)
InChIKeyYWOINLVYWBBEBJ-UHFFFAOYSA-N
XLogP1.65
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
CID 10618225
[2-[[5-(1-azido-2-chloroethyl)-2,4-dioxopyrimidin-1-yl]methoxy]-3-benzoyloxypropyl] benzoate
CID 134881023
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate
CID 12926783
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
[4-[5-(1-azido-2-bromoethyl)-2,4-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)butyl] benzoate
CID 11813808
2-[(4-oxo-6-phenyl-2-sulfanylidenepyrimidin-1-yl)methoxy]ethyl benzoate
CID 54281559

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate?
The IUPAC name of 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate (CID 10948287) is 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate.
What is the SMILES notation for 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate?
The canonical SMILES for 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate is C=C(N=[N+]=[N-])c1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate?
The InChIKey is YWOINLVYWBBEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-11(19-20-17)13-9-21(16(24)18-14(13)22)10-25-7-8-26-15(23)12-5-3-2-4-6-12/h2-6,9H,1,7-8,10H2,(H,18,22,24).
What are the key properties of 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate?
2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate has a molecular weight of 357.33 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-azidoethenyl)-2,4-dioxopyrimidin-1-yl]methoxy]ethyl benzoate is sourced from PubChem (CID 10948287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).