ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

C8H9BrN2O3 — CID 66309540

IUPACethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyCYXZUHONBIMZSR-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.57
Rot. Bonds3

About ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66309540) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
PubChem CID66309540
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Nameethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3
InChIKeyCYXZUHONBIMZSR-UHFFFAOYSA-N
XLogP0.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (CID 66309540) is ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is CYXZUHONBIMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-2-14-7(12)4-11-5-10-3-6(9)8(11)13/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 261.07 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66309540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).