2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C25H24BrClN2O2 — CID 92698281

About 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 92698281) has the molecular formula C25H24BrClN2O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 92698281
• Molecular Formula: C25H24BrClN2O2
• Molecular Weight: 499.84 g/mol
• Exact Mass: 498.07
• IUPAC Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: CCc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3O)C2)cc1
• InChI: InChI=1S/C25H24BrClN2O2/c1-3-15-4-6-16(7-5-15)21-14-22(19-13-18(27)9-10-23(19)30)29-25(28-21)20-12-17(26)8-11-24(20)31-2/h4-13,22,25,29-30H,3,14H2,1-2H3/t22-,25+/m0/s1
• InChIKey: OEGGDIPMFVTORK-WIOPSUGQSA-N
• XLogP: 6.60
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	6.60
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-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 92698281) is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The canonical SMILES for 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is CCc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3O)C2)cc1.

What is the InChIKey of 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The InChIKey is OEGGDIPMFVTORK-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H24BrClN2O2/c1-3-15-4-6-16(7-5-15)21-14-22(19-13-18(27)9-10-23(19)30)29-25(28-21)20-12-17(26)8-11-24(20)31-2/h4-13,22,25,29-30H,3,14H2,1-2H3/t22-,25+/m0/s1.

What are the key properties of 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 499.84 g/mol, XLogP of 6.60, 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-(5-bromo-2-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 92698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).