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

C26H27BrN2O3 — CID 3561269

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

2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (PubChem CID 3561269) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• PubChem CID: 3561269
• Molecular Formula: C26H27BrN2O3
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
• SMILES: CCOc1ccccc1C1NC(c2ccc(Br)cc2)=CC(c2cccc(OCC)c2O)N1
• InChI: InChI=1S/C26H27BrN2O3/c1-3-31-23-10-6-5-8-20(23)26-28-21(17-12-14-18(27)15-13-17)16-22(29-26)19-9-7-11-24(25(19)30)32-4-2/h5-16,22,26,28-30H,3-4H2,1-2H3
• InChIKey: GBJZDNGTMGPCBH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 62.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	5.93
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-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol?

The IUPAC name of 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol (CID 3561269) is 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is CCOc1ccccc1C1NC(c2ccc(Br)cc2)=CC(c2cccc(OCC)c2O)N1.

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

The InChIKey is GBJZDNGTMGPCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-3-31-23-10-6-5-8-20(23)26-28-21(17-12-14-18(27)15-13-17)16-22(29-26)19-9-7-11-24(25(19)30)32-4-2/h5-16,22,26,28-30H,3-4H2,1-2H3.

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

2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol has a molecular weight of 495.42 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-bromophenyl)-2-(2-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol is sourced from PubChem (CID 3561269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).