methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate

C6H5BrN2O4 — CID 66284563

IUPACmethyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H5BrN2O4/c1-13-6(12)3-8-4(10)2(7)5(11)9-3/h1H3,(H2,8,9,10,11)
InChIKeyIDXFLHVSRYGGJU-UHFFFAOYSA-N
MW249.02 g/mol
LogP0.02
Rot. Bonds1

About methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate

methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 66284563) has the molecular formula C6H5BrN2O4 and a molecular weight of 249.02 g/mol. Its IUPAC name is methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID66284563
Molecular FormulaC6H5BrN2O4
Molecular Weight249.02 g/mol
Exact Mass247.94
IUPAC Namemethyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C6H5BrN2O4/c1-13-6(12)3-8-4(10)2(7)5(11)9-3/h1H3,(H2,8,9,10,11)
InChIKeyIDXFLHVSRYGGJU-UHFFFAOYSA-N
XLogP0.02
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.02
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate (CID 66284563) is methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate is COC(=O)c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is IDXFLHVSRYGGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O4/c1-13-6(12)3-8-4(10)2(7)5(11)9-3/h1H3,(H2,8,9,10,11).
What are the key properties of methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate?
methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 249.02 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 66284563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).