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

C24H23BrN2O — CID 94486362

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

4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94486362) has the molecular formula C24H23BrN2O and a molecular weight of 435.37 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94486362
• Molecular Formula: C24H23BrN2O
• Molecular Weight: 435.37 g/mol
• Exact Mass: 434.10
• IUPAC Name: 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Cc1ccc(C2=N[C@@H](c3ccccc3C)N[C@H](c3cc(Br)ccc3O)C2)cc1
• InChI: InChI=1S/C24H23BrN2O/c1-15-7-9-17(10-8-15)21-14-22(20-13-18(25)11-12-23(20)28)27-24(26-21)19-6-4-3-5-16(19)2/h3-13,22,24,27-28H,14H2,1-2H3/t22-,24+/m0/s1
• InChIKey: PKJRZZKFEPOWLG-LADGPHEKSA-N
• XLogP: 5.99
• 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	435.37
LogP ≤ 5	5.99
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 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94486362) is 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=N[C@@H](c3ccccc3C)N[C@H](c3cc(Br)ccc3O)C2)cc1.

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

The InChIKey is PKJRZZKFEPOWLG-LADGPHEKSA-N. The full InChI is InChI=1S/C24H23BrN2O/c1-15-7-9-17(10-8-15)21-14-22(20-13-18(25)11-12-23(20)28)27-24(26-21)19-6-4-3-5-16(19)2/h3-13,22,24,27-28H,14H2,1-2H3/t22-,24+/m0/s1.

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

4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 435.37 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94486362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).