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

C24H23BrN2O3 — CID 94485702

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

4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485702) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485702
• Molecular Formula: C24H23BrN2O3
• Molecular Weight: 467.36 g/mol
• Exact Mass: 466.09
• IUPAC Name: 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3cc(Br)ccc3O)N2)cc1
• InChI: InChI=1S/C24H23BrN2O3/c1-29-18-9-6-15(7-10-18)24-26-21(16-4-3-5-19(12-16)30-2)14-22(27-24)20-13-17(25)8-11-23(20)28/h3-13,22,24,27-28H,14H2,1-2H3/t22-,24+/m1/s1
• InChIKey: ZKOUYPLEYKQGGI-VWNXMTODSA-N
• XLogP: 5.39
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485702) is 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc([C@H]2N=C(c3cccc(OC)c3)C[C@H](c3cc(Br)ccc3O)N2)cc1.

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

The InChIKey is ZKOUYPLEYKQGGI-VWNXMTODSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-29-18-9-6-15(7-10-18)24-26-21(16-4-3-5-19(12-16)30-2)14-22(27-24)20-13-17(25)8-11-23(20)28/h3-13,22,24,27-28H,14H2,1-2H3/t22-,24+/m1/s1.

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

4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 467.36 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).