3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid

C16H14N2O2 — CID 170551872

IUPAC3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C16H14N2O2/c1-2-3-14(8-16(19)20)12-4-6-13(7-5-12)15-9-17-11-18-10-15/h4-7,9-11,14H,8H2,1H3,(H,19,20)
InChIKeyJHYWZQXPPSKDBW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.73
Rot. Bonds4

About 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid

3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid (PubChem CID 170551872) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid
PubChem CID170551872
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C16H14N2O2/c1-2-3-14(8-16(19)20)12-4-6-13(7-5-12)15-9-17-11-18-10-15/h4-7,9-11,14H,8H2,1H3,(H,19,20)
InChIKeyJHYWZQXPPSKDBW-UHFFFAOYSA-N
XLogP2.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid?
The IUPAC name of 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid (CID 170551872) is 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid.
What is the SMILES notation for 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid?
The canonical SMILES for 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid?
The InChIKey is JHYWZQXPPSKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-3-14(8-16(19)20)12-4-6-13(7-5-12)15-9-17-11-18-10-15/h4-7,9-11,14H,8H2,1H3,(H,19,20).
What are the key properties of 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid?
3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-5-ylphenyl)hex-4-ynoic acid is sourced from PubChem (CID 170551872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).