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

C23H20BrFN2O2 — CID 94485904

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

4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485904) has the molecular formula C23H20BrFN2O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485904
• Molecular Formula: C23H20BrFN2O2
• Molecular Weight: 455.33 g/mol
• Exact Mass: 454.07
• IUPAC Name: 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1cccc(C2=N[C@H](c3cccc(F)c3)N[C@@H](c3cc(Br)ccc3O)C2)c1
• InChI: InChI=1S/C23H20BrFN2O2/c1-29-18-7-3-4-14(11-18)20-13-21(19-12-16(24)8-9-22(19)28)27-23(26-20)15-5-2-6-17(25)10-15/h2-12,21,23,27-28H,13H2,1H3/t21-,23+/m1/s1
• InChIKey: KSPAAEYMBMOFFQ-GGAORHGYSA-N
• XLogP: 5.52
• 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	455.33
LogP ≤ 5	5.52
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)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485904) is 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1cccc(C2=N[C@H](c3cccc(F)c3)N[C@@H](c3cc(Br)ccc3O)C2)c1.

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

The InChIKey is KSPAAEYMBMOFFQ-GGAORHGYSA-N. The full InChI is InChI=1S/C23H20BrFN2O2/c1-29-18-7-3-4-14(11-18)20-13-21(19-12-16(24)8-9-22(19)28)27-23(26-20)15-5-2-6-17(25)10-15/h2-12,21,23,27-28H,13H2,1H3/t21-,23+/m1/s1.

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

4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 455.33 g/mol, XLogP of 5.52, 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,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).