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

C24H22BrFN2O2 — CID 5196541

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

2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (PubChem CID 5196541) has the molecular formula C24H22BrFN2O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• PubChem CID: 5196541
• Molecular Formula: C24H22BrFN2O2
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc(C2C=C(c3cccc(Br)c3)NC(c3cccc(F)c3)N2)c1O
• InChI: InChI=1S/C24H22BrFN2O2/c1-2-30-22-11-5-10-19(23(22)29)21-14-20(15-6-3-8-17(25)12-15)27-24(28-21)16-7-4-9-18(26)13-16/h3-14,21,24,27-29H,2H2,1H3
• InChIKey: DDZXXCWWMYAXHQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 53.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	5.67
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-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol?

The IUPAC name of 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (CID 5196541) is 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is CCOc1cccc(C2C=C(c3cccc(Br)c3)NC(c3cccc(F)c3)N2)c1O.

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

The InChIKey is DDZXXCWWMYAXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O2/c1-2-30-22-11-5-10-19(23(22)29)21-14-20(15-6-3-8-17(25)12-15)27-24(28-21)16-7-4-9-18(26)13-16/h3-14,21,24,27-29H,2H2,1H3.

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

2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol has a molecular weight of 469.35 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 5196541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).