2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H25BrN2O2 — CID 94485520

About 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94485520) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94485520
• Molecular Formula: C25H25BrN2O2
• Molecular Weight: 465.39 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(C)cc3)N2)c1O
• InChI: InChI=1S/C25H25BrN2O2/c1-3-30-23-6-4-5-20(24(23)29)22-15-21(17-11-13-19(26)14-12-17)27-25(28-22)18-9-7-16(2)8-10-18/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1
• InChIKey: HQWNHYNDDDJRAE-WIOPSUGQSA-N
• XLogP: 6.08
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94485520) is 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(C)cc3)N2)c1O.

What is the InChIKey of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is HQWNHYNDDDJRAE-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-3-30-23-6-4-5-20(24(23)29)22-15-21(17-11-13-19(26)14-12-17)27-25(28-22)18-9-7-16(2)8-10-18/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1.

What are the key properties of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 465.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94485520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).