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

C7H7BrN2O3 — CID 118598640

IUPACethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C7H7BrN2O3/c1-2-13-7(12)5-9-3-4(8)6(11)10-5/h3H,2H2,1H3,(H,9,10,11)
InChIKeyMWECWXGBQUFATA-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.71
Rot. Bonds2

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

ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 118598640) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID118598640
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Nameethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C7H7BrN2O3/c1-2-13-7(12)5-9-3-4(8)6(11)10-5/h3H,2H2,1H3,(H,9,10,11)
InChIKeyMWECWXGBQUFATA-UHFFFAOYSA-N
XLogP0.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate (CID 118598640) is ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate is CCOC(=O)c1ncc(Br)c(=O)[nH]1.
What is the InChIKey of ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is MWECWXGBQUFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-2-13-7(12)5-9-3-4(8)6(11)10-5/h3H,2H2,1H3,(H,9,10,11).
What are the key properties of ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate?
ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 247.05 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 118598640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).