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

C26H27BrN2O2 — CID 94485629

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

2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94485629) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94485629
• Molecular Formula: C26H27BrN2O2
• Molecular Weight: 479.42 g/mol
• Exact Mass: 478.13
• IUPAC Name: 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccc(Br)cc3)N2)c1O
• InChI: InChI=1S/C26H27BrN2O2/c1-3-17-8-10-18(11-9-17)22-16-23(21-6-5-7-24(25(21)30)31-4-2)29-26(28-22)19-12-14-20(27)15-13-19/h5-15,23,26,29-30H,3-4,16H2,1-2H3/t23-,26+/m0/s1
• InChIKey: HOQXQFPEROEFRD-JYFHCDHNSA-N
• XLogP: 6.34
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.42
LogP ≤ 5	6.34
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-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94485629) is 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

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

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

The InChIKey is HOQXQFPEROEFRD-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c1-3-17-8-10-18(11-9-17)22-16-23(21-6-5-7-24(25(21)30)31-4-2)29-26(28-22)19-12-14-20(27)15-13-19/h5-15,23,26,29-30H,3-4,16H2,1-2H3/t23-,26+/m0/s1.

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

2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 479.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-2-(4-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94485629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).