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

C25H25BrN2O2 — CID 92697990

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

4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92697990) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92697990
• Molecular Formula: C25H25BrN2O2
• Molecular Weight: 465.39 g/mol
• Exact Mass: 464.11
• IUPAC Name: 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCc1ccc(C2=N[C@H](c3ccccc3OC)N[C@@H](c3cc(Br)ccc3O)C2)cc1
• InChI: InChI=1S/C25H25BrN2O2/c1-3-16-8-10-17(11-9-16)21-15-22(20-14-18(26)12-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m1/s1
• InChIKey: VXODISGBGSIYEI-RDGATRHJSA-N
• XLogP: 5.95
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	5.95
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,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92697990) is 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=N[C@H](c3ccccc3OC)N[C@@H](c3cc(Br)ccc3O)C2)cc1.

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

The InChIKey is VXODISGBGSIYEI-RDGATRHJSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-3-16-8-10-17(11-9-16)21-15-22(20-14-18(26)12-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m1/s1.

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

4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 465.39 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2R,6R)-4-(4-ethylphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92697990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).