sodium 2-(5-bromopyrimidin-4-yl)acetate

C6H4BrN2NaO2 — CID 86346245

IUPACsodium 2-(5-bromopyrimidin-4-yl)acetate
SMILESO=C([O-])Cc1ncncc1Br.[Na+]
InChIInChI=1S/C6H5BrN2O2.Na/c7-4-2-8-3-9-5(4)1-6(10)11;/h2-3H,1H2,(H,10,11);/q;+1/p-1
InChIKeyOMBZVUFCLOBSBV-UHFFFAOYSA-M
MW239.00 g/mol
LogP-3.46
Rot. Bonds2

About sodium 2-(5-bromopyrimidin-4-yl)acetate

sodium 2-(5-bromopyrimidin-4-yl)acetate (PubChem CID 86346245) has the molecular formula C6H4BrN2NaO2 and a molecular weight of 239.00 g/mol. Its IUPAC name is sodium 2-(5-bromopyrimidin-4-yl)acetate.

Molecular Properties

Compound Namesodium 2-(5-bromopyrimidin-4-yl)acetate
PubChem CID86346245
Molecular FormulaC6H4BrN2NaO2
Molecular Weight239.00 g/mol
Exact Mass237.94
IUPAC Namesodium 2-(5-bromopyrimidin-4-yl)acetate
SMILESO=C([O-])Cc1ncncc1Br.[Na+]
InChIInChI=1S/C6H5BrN2O2.Na/c7-4-2-8-3-9-5(4)1-6(10)11;/h2-3H,1H2,(H,10,11);/q;+1/p-1
InChIKeyOMBZVUFCLOBSBV-UHFFFAOYSA-M
XLogP-3.46
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.00
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-bromopyrimidin-4-yl)acetate?
The IUPAC name of sodium 2-(5-bromopyrimidin-4-yl)acetate (CID 86346245) is sodium 2-(5-bromopyrimidin-4-yl)acetate.
What is the SMILES notation for sodium 2-(5-bromopyrimidin-4-yl)acetate?
The canonical SMILES for sodium 2-(5-bromopyrimidin-4-yl)acetate is O=C([O-])Cc1ncncc1Br.[Na+].
What is the InChIKey of sodium 2-(5-bromopyrimidin-4-yl)acetate?
The InChIKey is OMBZVUFCLOBSBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrN2O2.Na/c7-4-2-8-3-9-5(4)1-6(10)11;/h2-3H,1H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(5-bromopyrimidin-4-yl)acetate?
sodium 2-(5-bromopyrimidin-4-yl)acetate has a molecular weight of 239.00 g/mol, XLogP of -3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-bromopyrimidin-4-yl)acetate is sourced from PubChem (CID 86346245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).