[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate

C₁₉H₂₂N₂O₃ — CID 166212804

About [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate

[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate (PubChem CID 166212804) has the molecular formula C₁₉H₂₂N₂O₃ and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
• PubChem CID: 166212804
• Molecular Formula: C₁₉H₂₂N₂O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.16
• IUPAC Name: [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
• SMILES: CCCCCCc1ccc(C(=O)COC(=O)c2ncccn2)cc1
• InChI: InChI=1S/C19H22N2O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)17(22)14-24-19(23)18-20-12-6-13-21-18/h6,8-13H,2-5,7,14H2,1H3
• InChIKey: XIARQMBIKQHJQN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 69.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?

The IUPAC name of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate (CID 166212804) is [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate.

What is the SMILES notation for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?

The canonical SMILES for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate is CCCCCCc1ccc(C(=O)COC(=O)c2ncccn2)cc1.

What is the InChIKey of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?

The InChIKey is XIARQMBIKQHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)17(22)14-24-19(23)18-20-12-6-13-21-18/h6,8-13H,2-5,7,14H2,1H3.

What are the key properties of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?

[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate is sourced from PubChem (CID 166212804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166212804 — identifiers, structure, computed properties (public domain)

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