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

C23H20Br2N2O2 — CID 92698032

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

4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698032) has the molecular formula C23H20Br2N2O2 and a molecular weight of 516.23 g/mol. Its IUPAC name is 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698032
• Molecular Formula: C23H20Br2N2O2
• Molecular Weight: 516.23 g/mol
• Exact Mass: 513.99
• IUPAC Name: 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1cccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3O)C2)c1
• InChI: InChI=1S/C23H20Br2N2O2/c1-29-18-4-2-3-15(11-18)20-13-21(19-12-17(25)9-10-22(19)28)27-23(26-20)14-5-7-16(24)8-6-14/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m0/s1
• InChIKey: QCEDCISREFBBQL-GMAHTHKFSA-N
• XLogP: 6.15
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.23
LogP ≤ 5	6.15
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 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698032) is 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1cccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3O)C2)c1.

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

The InChIKey is QCEDCISREFBBQL-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H20Br2N2O2/c1-29-18-4-2-3-15(11-18)20-13-21(19-12-17(25)9-10-22(19)28)27-23(26-20)14-5-7-16(24)8-6-14/h2-12,21,23,27-28H,13H2,1H3/t21-,23-/m0/s1.

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

4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 516.23 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).