2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid

C16H16N2O2 — CID 164626365

IUPAC2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccncn2)cc1C1CCCC1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-6-5-12(15-7-8-17-10-18-15)9-14(13)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
InChIKeyAGBHEXCDTREOQR-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.50
Rot. Bonds3

About 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid

2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid (PubChem CID 164626365) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid
PubChem CID164626365
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccncn2)cc1C1CCCC1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-6-5-12(15-7-8-17-10-18-15)9-14(13)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
InChIKeyAGBHEXCDTREOQR-UHFFFAOYSA-N
XLogP3.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid?
The IUPAC name of 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid (CID 164626365) is 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid?
The canonical SMILES for 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid is O=C(O)c1ccc(-c2ccncn2)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid?
The InChIKey is AGBHEXCDTREOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-16(20)13-6-5-12(15-7-8-17-10-18-15)9-14(13)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20).
What are the key properties of 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid?
2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-pyrimidin-4-ylbenzoic acid is sourced from PubChem (CID 164626365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).