2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C26H27ClN2O3 — CID 92697953

About 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 92697953) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 92697953
• Molecular Formula: C26H27ClN2O3
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.17
• IUPAC Name: 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1ccc(C2=N[C@@H](c3ccccc3Cl)N[C@@H](c3cccc(OCC)c3O)C2)cc1
• InChI: InChI=1S/C26H27ClN2O3/c1-3-31-18-14-12-17(13-15-18)22-16-23(20-9-7-11-24(25(20)30)32-4-2)29-26(28-22)19-8-5-6-10-21(19)27/h5-15,23,26,29-30H,3-4,16H2,1-2H3/t23-,26-/m1/s1
• InChIKey: ZXRAQPXYXCGVRY-ZEQKJWHPSA-N
• XLogP: 6.07
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 92697953) is 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1ccc(C2=N[C@@H](c3ccccc3Cl)N[C@@H](c3cccc(OCC)c3O)C2)cc1.

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

The InChIKey is ZXRAQPXYXCGVRY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-3-31-18-14-12-17(13-15-18)22-16-23(20-9-7-11-24(25(20)30)32-4-2)29-26(28-22)19-8-5-6-10-21(19)27/h5-15,23,26,29-30H,3-4,16H2,1-2H3/t23-,26-/m1/s1.

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

2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 450.97 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 92697953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).