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

C23H20BrClN2O — CID 94485468

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

2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 94485468) has the molecular formula C23H20BrClN2O and a molecular weight of 455.78 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 94485468
• Molecular Formula: C23H20BrClN2O
• Molecular Weight: 455.78 g/mol
• Exact Mass: 454.04
• IUPAC Name: 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1
• InChI: InChI=1S/C23H20BrClN2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-18(25)10-11-22(19)28)27-23(26-20)16-6-8-17(24)9-7-16/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m0/s1
• InChIKey: IPAMGTDYJTVOEK-GMAHTHKFSA-N
• XLogP: 6.34
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 94485468) is 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Cl)ccc3O)C2)cc1.

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

The InChIKey is IPAMGTDYJTVOEK-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H20BrClN2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-18(25)10-11-22(19)28)27-23(26-20)16-6-8-17(24)9-7-16/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m0/s1.

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

2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 455.78 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2-(4-bromophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 94485468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).