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

C24H23BrN2O3 — CID 92698331

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

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698331) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698331
• Molecular Formula: C24H23BrN2O3
• Molecular Weight: 467.36 g/mol
• Exact Mass: 466.09
• IUPAC Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C24H23BrN2O3/c1-29-17-10-7-15(8-11-17)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)19-13-16(25)9-12-23(19)30-2/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24+/m0/s1
• InChIKey: IVKNODHAYVLCNZ-XUZZJYLKSA-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 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698331) is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3ccccc3O)C2)cc1.

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

The InChIKey is IVKNODHAYVLCNZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-29-17-10-7-15(8-11-17)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)19-13-16(25)9-12-23(19)30-2/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24+/m0/s1.

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

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(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 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).