4-(4-cyclopentylpyrimidin-2-yl)benzoic acid

C16H16N2O2 — CID 116900125

IUPAC4-(4-cyclopentylpyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nccc(C3CCCC3)n2)cc1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-7-5-12(6-8-13)15-17-10-9-14(18-15)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
InChIKeyCXCIZOICNDBWBM-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.50
Rot. Bonds3

About 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid

4-(4-cyclopentylpyrimidin-2-yl)benzoic acid (PubChem CID 116900125) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyclopentylpyrimidin-2-yl)benzoic acid
PubChem CID116900125
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-(4-cyclopentylpyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nccc(C3CCCC3)n2)cc1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-7-5-12(6-8-13)15-17-10-9-14(18-15)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
InChIKeyCXCIZOICNDBWBM-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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Related Compounds

(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 91014486
(3,4-dimethylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137615
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
6-cyclopentylpyridine-3-carboxylic acid
CID 82403519
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
2-(4-cyclohexylpyrimidin-2-yl)-2-methylpropanoic acid
CID 116899904
1-[3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137653
2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093484

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid (CID 116900125) is 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid is O=C(O)c1ccc(-c2nccc(C3CCCC3)n2)cc1.
What is the InChIKey of 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid?
The InChIKey is CXCIZOICNDBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-16(20)13-7-5-12(6-8-13)15-17-10-9-14(18-15)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20).
What are the key properties of 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid?
4-(4-cyclopentylpyrimidin-2-yl)benzoic 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 4-(4-cyclopentylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 116900125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).