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

C22H17BrCl2N2O — CID 94485872

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

2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 94485872) has the molecular formula C22H17BrCl2N2O and a molecular weight of 476.20 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 94485872
• Molecular Formula: C22H17BrCl2N2O
• Molecular Weight: 476.20 g/mol
• Exact Mass: 473.99
• IUPAC Name: 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1
• InChI: InChI=1S/C22H17BrCl2N2O/c23-15-5-1-14(2-6-15)22-26-19(13-3-7-16(24)8-4-13)12-20(27-22)18-11-17(25)9-10-21(18)28/h1-11,20,22,27-28H,12H2/t20-,22+/m1/s1
• InChIKey: LLYQNELCWNGVJI-IRLDBZIGSA-N
• XLogP: 6.68
• 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	476.20
LogP ≤ 5	6.68
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,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 94485872) is 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1.

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

The InChIKey is LLYQNELCWNGVJI-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O/c23-15-5-1-14(2-6-15)22-26-19(13-3-7-16(24)8-4-13)12-20(27-22)18-11-17(25)9-10-21(18)28/h1-11,20,22,27-28H,12H2/t20-,22+/m1/s1.

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

2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 476.20 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 94485872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).