2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol

C24H21BrClN2O4+ — CID 5196546

About 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol

2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol (PubChem CID 5196546) has the molecular formula C24H21BrClN2O4+ and a molecular weight of 516.80 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
• PubChem CID: 5196546
• Molecular Formula: C24H21BrClN2O4+
• Molecular Weight: 516.80 g/mol
• Exact Mass: 515.04
• IUPAC Name: 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
• SMILES: COc1ccc(Br)cc1C1NC(c2ccc3c(c2)OCO3)=CC(c2cc(Cl)ccc2O)[NH2+]1
• InChI: InChI=1S/C24H20BrClN2O4/c1-30-21-7-3-14(25)9-17(21)24-27-18(13-2-6-22-23(8-13)32-12-31-22)11-19(28-24)16-10-15(26)4-5-20(16)29/h2-11,19,24,27-29H,12H2,1H3/p+1
• InChIKey: GWUPKQQJJRUFIC-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 76.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.80
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol?

The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol (CID 5196546) is 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol.

What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol?

The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol is COc1ccc(Br)cc1C1NC(c2ccc3c(c2)OCO3)=CC(c2cc(Cl)ccc2O)[NH2+]1.

What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol?

The InChIKey is GWUPKQQJJRUFIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20BrClN2O4/c1-30-21-7-3-14(25)9-17(21)24-27-18(13-2-6-22-23(8-13)32-12-31-22)11-19(28-24)16-10-15(26)4-5-20(16)29/h2-11,19,24,27-29H,12H2,1H3/p+1.

What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol?

2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol has a molecular weight of 516.80 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol is sourced from PubChem (CID 5196546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).