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

C23H21ClN2O — CID 92697879

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

2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92697879) has the molecular formula C23H21ClN2O and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92697879
• Molecular Formula: C23H21ClN2O
• Molecular Weight: 376.89 g/mol
• Exact Mass: 376.13
• IUPAC Name: 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Cc1ccc(C2=N[C@@H](c3ccccc3Cl)N[C@@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C23H21ClN2O/c1-15-10-12-16(13-11-15)20-14-21(18-7-3-5-9-22(18)27)26-23(25-20)17-6-2-4-8-19(17)24/h2-13,21,23,26-27H,14H2,1H3/t21-,23-/m1/s1
• InChIKey: QSEFKOXYLBVSKL-FYYLOGMGSA-N
• XLogP: 5.58
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.89
LogP ≤ 5	5.58
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-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92697879) is 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=N[C@@H](c3ccccc3Cl)N[C@@H](c3ccccc3O)C2)cc1.

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

The InChIKey is QSEFKOXYLBVSKL-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21ClN2O/c1-15-10-12-16(13-11-15)20-14-21(18-7-3-5-9-22(18)27)26-23(25-20)17-6-2-4-8-19(17)24/h2-13,21,23,26-27H,14H2,1H3/t21-,23-/m1/s1.

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

2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 376.89 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).