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

C26H26BrFN2O2 — CID 4230358

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

2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (PubChem CID 4230358) has the molecular formula C26H26BrFN2O2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• PubChem CID: 4230358
• Molecular Formula: C26H26BrFN2O2
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc(C2C=C(c3ccc(CC)cc3)NC(c3ccc(F)c(Br)c3)N2)c1O
• InChI: InChI=1S/C26H26BrFN2O2/c1-3-16-8-10-17(11-9-16)22-15-23(19-6-5-7-24(25(19)31)32-4-2)30-26(29-22)18-12-13-21(28)20(27)14-18/h5-15,23,26,29-31H,3-4H2,1-2H3
• InChIKey: VMZIVRUWWUFYTH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 53.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (CID 4230358) is 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3ccc(CC)cc3)NC(c3ccc(F)c(Br)c3)N2)c1O.

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

The InChIKey is VMZIVRUWWUFYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O2/c1-3-16-8-10-17(11-9-16)22-15-23(19-6-5-7-24(25(19)31)32-4-2)30-26(29-22)18-12-13-21(28)20(27)14-18/h5-15,23,26,29-31H,3-4H2,1-2H3.

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

2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol has a molecular weight of 497.41 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromo-4-fluorophenyl)-6-(4-ethylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 4230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).