2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C27H27F3N2O3 — CID 92698184

About 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698184) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698184
• Molecular Formula: C27H27F3N2O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1
• InChI: InChI=1S/C27H27F3N2O3/c1-3-34-20-14-10-17(11-15-20)22-16-23(21-6-5-7-24(25(21)33)35-4-2)32-26(31-22)18-8-12-19(13-9-18)27(28,29)30/h5-15,23,26,32-33H,3-4,16H2,1-2H3/t23-,26-/m1/s1
• InChIKey: XXRZMFLQROHYLW-ZEQKJWHPSA-N
• XLogP: 6.43
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	6.43
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-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698184) is 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cccc(OCC)c3O)C2)cc1.

What is the InChIKey of 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is XXRZMFLQROHYLW-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-3-34-20-14-10-17(11-15-20)22-16-23(21-6-5-7-24(25(21)33)35-4-2)32-26(31-22)18-8-12-19(13-9-18)27(28,29)30/h5-15,23,26,32-33H,3-4,16H2,1-2H3/t23-,26-/m1/s1.

What are the key properties of 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 484.52 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[(2S,6R)-4-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).