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

C8H8BrFN2O3 — CID 81298030

IUPACethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cncc(Br)c1=O
InChIInChI=1S/C8H8BrFN2O3/c1-2-15-8(14)6(10)12-4-11-3-5(9)7(12)13/h3-4,6H,2H2,1H3
InChIKeyOMUUZFPVRRSKPE-UHFFFAOYSA-N
MW279.06 g/mol
LogP1.04
Rot. Bonds3

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

ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate (PubChem CID 81298030) has the molecular formula C8H8BrFN2O3 and a molecular weight of 279.06 g/mol. Its IUPAC name is ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate
PubChem CID81298030
Molecular FormulaC8H8BrFN2O3
Molecular Weight279.06 g/mol
Exact Mass277.97
IUPAC Nameethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1cncc(Br)c1=O
InChIInChI=1S/C8H8BrFN2O3/c1-2-15-8(14)6(10)12-4-11-3-5(9)7(12)13/h3-4,6H,2H2,1H3
InChIKeyOMUUZFPVRRSKPE-UHFFFAOYSA-N
XLogP1.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 51.04
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)-2-fluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate (CID 81298030) is ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1cncc(Br)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate?
The InChIKey is OMUUZFPVRRSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2O3/c1-2-15-8(14)6(10)12-4-11-3-5(9)7(12)13/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate?
ethyl 2-(5-bromo-6-oxopyrimidin-1-yl)-2-fluoroacetate has a molecular weight of 279.06 g/mol, XLogP of 1.04, 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)-2-fluoroacetate is sourced from PubChem (CID 81298030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).