2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C24H22BrFN2O2 — CID 94485552

About 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94485552) has the molecular formula C24H22BrFN2O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94485552
• Molecular Formula: C24H22BrFN2O2
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(F)cc3)N2)c1O
• InChI: InChI=1S/C24H22BrFN2O2/c1-2-30-22-5-3-4-19(23(22)29)21-14-20(15-6-10-17(25)11-7-15)27-24(28-21)16-8-12-18(26)13-9-16/h3-13,21,24,28-29H,2,14H2,1H3/t21-,24+/m0/s1
• InChIKey: SZHSVUBFUZCZAE-XUZZJYLKSA-N
• XLogP: 5.91
• 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	469.35
LogP ≤ 5	5.91
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)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94485552) is 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=N[C@@H](c3ccc(F)cc3)N2)c1O.

What is the InChIKey of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is SZHSVUBFUZCZAE-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H22BrFN2O2/c1-2-30-22-5-3-4-19(23(22)29)21-14-20(15-6-10-17(25)11-7-15)27-24(28-21)16-8-12-18(26)13-9-16/h3-13,21,24,28-29H,2,14H2,1H3/t21-,24+/m0/s1.

What are the key properties of 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 469.35 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94485552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).