5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate

C5H2BrN2O4- — CID 6993802

IUPAC5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1
InChIKeyYQYHIPBLZSIHDI-UHFFFAOYSA-M
MW233.98 g/mol
LogP-1.81
Rot. Bonds1

About 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate

5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 6993802) has the molecular formula C5H2BrN2O4- and a molecular weight of 233.98 g/mol. Its IUPAC name is 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID6993802
Molecular FormulaC5H2BrN2O4-
Molecular Weight233.98 g/mol
Exact Mass232.92
IUPAC Name5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1
InChIKeyYQYHIPBLZSIHDI-UHFFFAOYSA-M
XLogP-1.81
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.98
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromoorotic acid
CID 95774
6-Carboxy-5-fluoro-2-hydroxypyrimidin-4-olate
CID 6993751
Methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 6324367
sodium 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23676657
lithium 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23694162
5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 1618811
5-Fluoroorotic acid potassium salt
CID 177857502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 6993802) is 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is YQYHIPBLZSIHDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1.
What are the key properties of 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate?
5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 233.98 g/mol, XLogP of -1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 6993802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).