2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid

C13H12N2O4Se — CID 162373277

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
SMILESCOc1cc(OC)nc([Se]c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4Se/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyAYKRFLSQIKCEOF-UHFFFAOYSA-N
MW339.21 g/mol
LogP-0.15
Rot. Bonds5

About 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid

2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid (PubChem CID 162373277) has the molecular formula C13H12N2O4Se and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
PubChem CID162373277
Molecular FormulaC13H12N2O4Se
Molecular Weight339.21 g/mol
Exact Mass340.00
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
SMILESCOc1cc(OC)nc([Se]c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4Se/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyAYKRFLSQIKCEOF-UHFFFAOYSA-N
XLogP-0.15
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid (CID 162373277) is 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid is COc1cc(OC)nc([Se]c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid?
The InChIKey is AYKRFLSQIKCEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4Se/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid has a molecular weight of 339.21 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid is sourced from PubChem (CID 162373277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).