2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C24H23BrN2O2 — CID 92698284

About 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698284) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698284
• Molecular Formula: C24H23BrN2O2
• Molecular Weight: 451.36 g/mol
• Exact Mass: 450.09
• IUPAC Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3O)N2)cc1Br
• InChI: InChI=1S/C24H23BrN2O2/c1-15-7-9-16(10-8-15)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)17-11-12-23(29-2)19(25)13-17/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24-/m0/s1
• InChIKey: SNAQMBUAZIMIFB-URXFXBBRSA-N
• XLogP: 5.69
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.36
LogP ≤ 5	5.69
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-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698284) is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3ccccc3O)N2)cc1Br.

What is the InChIKey of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is SNAQMBUAZIMIFB-URXFXBBRSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-15-7-9-16(10-8-15)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)17-11-12-23(29-2)19(25)13-17/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24-/m0/s1.

What are the key properties of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 451.36 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).