ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate

C13H11BrN2O4 — CID 114585754

IUPACethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C13H11BrN2O4/c1-2-19-13(18)8-3-5-9(6-4-8)20-12-10(14)11(17)15-7-16-12/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyUNEUXFOUXYFLPB-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate

ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate (PubChem CID 114585754) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
PubChem CID114585754
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Nameethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C13H11BrN2O4/c1-2-19-13(18)8-3-5-9(6-4-8)20-12-10(14)11(17)15-7-16-12/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyUNEUXFOUXYFLPB-UHFFFAOYSA-N
XLogP2.50
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate 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

5-bromo-4-(4-iodophenoxy)-1H-pyrimidin-6-one
CID 114574339
ethyl 4-oxo-3H-quinazoline-6-carboxylate
CID 135742218
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
CID 90286351
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl 4-[(2-carbamoyl-4-pyridinyl)oxy]benzoate
CID 65019269
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate?
The IUPAC name of ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate (CID 114585754) is ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate?
The canonical SMILES for ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate is CCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2Br)cc1.
What is the InChIKey of ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate?
The InChIKey is UNEUXFOUXYFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-2-19-13(18)8-3-5-9(6-4-8)20-12-10(14)11(17)15-7-16-12/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate?
ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate has a molecular weight of 339.15 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate is sourced from PubChem (CID 114585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).