methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate

C13H10BrFN2O4 — CID 102766211

IUPACmethyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c(Br)c1
InChIInChI=1S/C13H10BrFN2O4/c1-21-12(19)7-2-3-8(9(14)4-7)5-17-6-10(15)11(18)16-13(17)20/h2-4,6H,5H2,1H3,(H,16,18,20)
InChIKeyLIQZHUSTCQBWGZ-UHFFFAOYSA-N
MW357.14 g/mol
LogP1.27
Rot. Bonds3

About methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate

methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate (PubChem CID 102766211) has the molecular formula C13H10BrFN2O4 and a molecular weight of 357.14 g/mol. Its IUPAC name is methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
PubChem CID102766211
Molecular FormulaC13H10BrFN2O4
Molecular Weight357.14 g/mol
Exact Mass355.98
IUPAC Namemethyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c(Br)c1
InChIInChI=1S/C13H10BrFN2O4/c1-21-12(19)7-2-3-8(9(14)4-7)5-17-6-10(15)11(18)16-13(17)20/h2-4,6H,5H2,1H3,(H,16,18,20)
InChIKeyLIQZHUSTCQBWGZ-UHFFFAOYSA-N
XLogP1.27
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate (CID 102766211) is methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate?
The InChIKey is LIQZHUSTCQBWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O4/c1-21-12(19)7-2-3-8(9(14)4-7)5-17-6-10(15)11(18)16-13(17)20/h2-4,6H,5H2,1H3,(H,16,18,20).
What are the key properties of methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate has a molecular weight of 357.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate is sourced from PubChem (CID 102766211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).