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

C23H20BrClN2O2 — CID 92698308

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

2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698308) has the molecular formula C23H20BrClN2O2 and a molecular weight of 471.78 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698308
• Molecular Formula: C23H20BrClN2O2
• Molecular Weight: 471.78 g/mol
• Exact Mass: 470.04
• IUPAC Name: 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(Br)cc1[C@H]1N=C(c2cccc(Cl)c2)C[C@H](c2ccccc2O)N1
• InChI: InChI=1S/C23H20BrClN2O2/c1-29-22-10-9-15(24)12-18(22)23-26-19(14-5-4-6-16(25)11-14)13-20(27-23)17-7-2-3-8-21(17)28/h2-12,20,23,27-28H,13H2,1H3/t20-,23+/m1/s1
• InChIKey: MWAUDIZMDKBKIY-OFNKIYASSA-N
• XLogP: 6.04
• 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	471.78
LogP ≤ 5	6.04
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,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698308) is 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(Br)cc1[C@H]1N=C(c2cccc(Cl)c2)C[C@H](c2ccccc2O)N1.

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

The InChIKey is MWAUDIZMDKBKIY-OFNKIYASSA-N. The full InChI is InChI=1S/C23H20BrClN2O2/c1-29-22-10-9-15(24)12-18(22)23-26-19(14-5-4-6-16(25)11-14)13-20(27-23)17-7-2-3-8-21(17)28/h2-12,20,23,27-28H,13H2,1H3/t20-,23+/m1/s1.

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

2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 471.78 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2-(5-bromo-2-methoxyphenyl)-4-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).