3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C17H18BrN3O2S — CID 146459016

IUPAC3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1
InChIInChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21)
InChIKeyMRXQLEJZWTURKH-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146459016) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146459016
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1
InChIInChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21)
InChIKeyMRXQLEJZWTURKH-UHFFFAOYSA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146459016) is 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1.
What is the InChIKey of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MRXQLEJZWTURKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 408.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).