Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate

C₂₃H₂₇N₂O₃+ — CID 171390871

About Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate

Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate (PubChem CID 171390871) has the molecular formula C₂₃H₂₇N₂O₃+ and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
• PubChem CID: 171390871
• Molecular Formula: C₂₃H₂₇N₂O₃+
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.20
• IUPAC Name: ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
• SMILES: CCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1
• InChI: InChI=1S/C23H27N2O3/c1-3-28-22(27)23(19(2)26)16-24(14-20-10-6-4-7-11-20)18-25(17-23)15-21-12-8-5-9-13-21/h4-13,18H,3,14-17H2,1-2H3/q+1
• InChIKey: SHLJXHCQRWZQTA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 49.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?

The IUPAC name of Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate (CID 171390871) is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate.

What is the SMILES notation for Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?

The canonical SMILES for Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate is CCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1.

What is the InChIKey of Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?

The InChIKey is SHLJXHCQRWZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3/c1-3-28-22(27)23(19(2)26)16-24(14-20-10-6-4-7-11-20)18-25(17-23)15-21-12-8-5-9-13-21/h4-13,18H,3,14-17H2,1-2H3/q+1.

What are the key properties of Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?

Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 171390871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171390871 — identifiers, structure, computed properties (public domain)

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