2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C24H21BrClFN2O2 — CID 92698139

About 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 92698139) has the molecular formula C24H21BrClFN2O2 and a molecular weight of 503.80 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 92698139
• Molecular Formula: C24H21BrClFN2O2
• Molecular Weight: 503.80 g/mol
• Exact Mass: 502.05
• IUPAC Name: 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O
• InChI: InChI=1S/C24H21BrClFN2O2/c1-2-31-22-5-3-4-17(23(22)30)21-13-20(14-6-9-16(26)10-7-14)28-24(29-21)15-8-11-19(27)18(25)12-15/h3-12,21,24,29-30H,2,13H2,1H3/t21-,24+/m0/s1
• InChIKey: ZVNKGXAHYQYQPI-XUZZJYLKSA-N
• XLogP: 6.57
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.80
LogP ≤ 5	6.57
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)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 92698139) is 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccc(F)c(Br)c3)N2)c1O.

What is the InChIKey of 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is ZVNKGXAHYQYQPI-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H21BrClFN2O2/c1-2-31-22-5-3-4-17(23(22)30)21-13-20(14-6-9-16(26)10-7-14)28-24(29-21)15-8-11-19(27)18(25)12-15/h3-12,21,24,29-30H,2,13H2,1H3/t21-,24+/m0/s1.

What are the key properties of 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 503.80 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 92698139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).