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

C6H5BrN2O3 — CID 66314706

IUPACmethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C6H5BrN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10)
InChIKeySVDPUTYDUZFQKN-UHFFFAOYSA-N
MW233.02 g/mol
LogP0.32
Rot. Bonds1

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

methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 66314706) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID66314706
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Namemethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C6H5BrN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10)
InChIKeySVDPUTYDUZFQKN-UHFFFAOYSA-N
XLogP0.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate (CID 66314706) is methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate is COC(=O)c1ncc(Br)c(=O)[nH]1.
What is the InChIKey of methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is SVDPUTYDUZFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10).
What are the key properties of methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 233.02 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 66314706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).