4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol

C22H24N2O — CID 53423232

IUPAC4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C22H24N2O/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-23-15-20(16-24-22)18-11-13-21(25)14-12-18/h7-16,25H,2-6H2,1H3
InChIKeyOSBFFMDZGIHZBE-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.64
Rot. Bonds7

About 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol

4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol (PubChem CID 53423232) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol
PubChem CID53423232
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C22H24N2O/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-23-15-20(16-24-22)18-11-13-21(25)14-12-18/h7-16,25H,2-6H2,1H3
InChIKeyOSBFFMDZGIHZBE-UHFFFAOYSA-N
XLogP5.64
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol (CID 53423232) is 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol is CCCCCCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol?
The InChIKey is OSBFFMDZGIHZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-23-15-20(16-24-22)18-11-13-21(25)14-12-18/h7-16,25H,2-6H2,1H3.
What are the key properties of 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol?
4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol has a molecular weight of 332.45 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenol is sourced from PubChem (CID 53423232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).