4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C24H22BrClN2O2 — CID 92697945

About 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92697945) has the molecular formula C24H22BrClN2O2 and a molecular weight of 485.81 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92697945
• Molecular Formula: C24H22BrClN2O2
• Molecular Weight: 485.81 g/mol
• Exact Mass: 484.06
• IUPAC Name: 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1
• InChI: InChI=1S/C24H22BrClN2O2/c1-2-30-19-10-5-15(6-11-19)21-14-22(20-13-17(25)7-12-23(20)29)28-24(27-21)16-3-8-18(26)9-4-16/h3-13,22,24,28-29H,2,14H2,1H3/t22-,24-/m1/s1
• InChIKey: DGBNZBSAARUNJZ-ISKFKSNPSA-N
• XLogP: 6.43
• 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	485.81
LogP ≤ 5	6.43
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 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92697945) is 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)N[C@@H](c3cc(Br)ccc3O)C2)cc1.

What is the InChIKey of 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is DGBNZBSAARUNJZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H22BrClN2O2/c1-2-30-19-10-5-15(6-11-19)21-14-22(20-13-17(25)7-12-23(20)29)28-24(27-21)16-3-8-18(26)9-4-16/h3-13,22,24,28-29H,2,14H2,1H3/t22-,24-/m1/s1.

What are the key properties of 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 485.81 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6R)-2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92697945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).