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

C23H20BrFN2O2 — CID 94486289

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

2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94486289) has the molecular formula C23H20BrFN2O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94486289
• Molecular Formula: C23H20BrFN2O2
• Molecular Weight: 455.33 g/mol
• Exact Mass: 454.07
• IUPAC Name: 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C23H20BrFN2O2/c1-29-16-9-6-14(7-10-16)20-13-21(17-4-2-3-5-22(17)28)27-23(26-20)15-8-11-19(25)18(24)12-15/h2-12,21,23,27-28H,13H2,1H3/t21-,23+/m0/s1
• InChIKey: OQTGYTADIWWNBC-JTHBVZDNSA-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 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94486289) is 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3ccccc3O)C2)cc1.

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

The InChIKey is OQTGYTADIWWNBC-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H20BrFN2O2/c1-29-16-9-6-14(7-10-16)20-13-21(17-4-2-3-5-22(17)28)27-23(26-20)15-8-11-19(25)18(24)12-15/h2-12,21,23,27-28H,13H2,1H3/t21-,23+/m0/s1.

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

2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-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 2-[(2S,6S)-2-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).