2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

C24H23ClFN2O2+ — CID 5073305

About 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol

2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (PubChem CID 5073305) has the molecular formula C24H23ClFN2O2+ and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
• PubChem CID: 5073305
• Molecular Formula: C24H23ClFN2O2+
• Molecular Weight: 425.91 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc(C2C=C(c3ccc(Cl)cc3)NC(c3ccccc3F)[NH2+]2)c1O
• InChI: InChI=1S/C24H22ClFN2O2/c1-2-30-22-9-5-7-18(23(22)29)21-14-20(15-10-12-16(25)13-11-15)27-24(28-21)17-6-3-4-8-19(17)26/h3-14,21,24,27-29H,2H2,1H3/p+1
• InChIKey: NBVBRVDFECHYMR-UHFFFAOYSA-O
• XLogP: 4.53
• TPSA: 58.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.91
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?

The IUPAC name of 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol (CID 5073305) is 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3ccc(Cl)cc3)NC(c3ccccc3F)[NH2+]2)c1O.

What is the InChIKey of 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?

The InChIKey is NBVBRVDFECHYMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22ClFN2O2/c1-2-30-22-9-5-7-18(23(22)29)21-14-20(15-10-12-16(25)13-11-15)27-24(28-21)17-6-3-4-8-19(17)26/h3-14,21,24,27-29H,2H2,1H3/p+1.

What are the key properties of 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol?

2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol has a molecular weight of 425.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 5073305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).