2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C26H26BrFN2O3 — CID 92698167

About 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 92698167) has the molecular formula C26H26BrFN2O3 and a molecular weight of 513.41 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 92698167
• Molecular Formula: C26H26BrFN2O3
• Molecular Weight: 513.41 g/mol
• Exact Mass: 512.11
• IUPAC Name: 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cccc(OCC)c3O)C2)cc1
• InChI: InChI=1S/C26H26BrFN2O3/c1-3-32-18-11-8-16(9-12-18)22-15-23(19-6-5-7-24(25(19)31)33-4-2)30-26(29-22)17-10-13-21(28)20(27)14-17/h5-14,23,26,30-31H,3-4,15H2,1-2H3/t23-,26+/m1/s1
• InChIKey: CAGOLZBEVXBJJN-BVAGGSTKSA-N
• XLogP: 6.31
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 92698167) is 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cccc(OCC)c3O)C2)cc1.

What is the InChIKey of 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is CAGOLZBEVXBJJN-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H26BrFN2O3/c1-3-32-18-11-8-16(9-12-18)22-15-23(19-6-5-7-24(25(19)31)33-4-2)30-26(29-22)17-10-13-21(28)20(27)14-17/h5-14,23,26,30-31H,3-4,15H2,1-2H3/t23-,26+/m1/s1.

What are the key properties of 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 513.41 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2-(3-bromo-4-fluorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 92698167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).