2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

C27H27F3N2O3 — CID 5073453

About 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (PubChem CID 5073453) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
• PubChem CID: 5073453
• Molecular Formula: C27H27F3N2O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
• SMILES: CCOc1ccc(C2=CC(c3cccc(OCC)c3O)NC(c3ccc(C(F)(F)F)cc3)N2)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/h5-16,23,26,31-33H,3-4H2,1-2H3
• InChIKey: RDVYCGLSZJRIJA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 62.75 Ų
• H-Bond Donors: 3
• 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	6.18
H-Bond Donors ≤ 5	3
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-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The IUPAC name of 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (CID 5073453) is 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

What is the SMILES notation for 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The canonical SMILES for 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is CCOc1ccc(C2=CC(c3cccc(OCC)c3O)NC(c3ccc(C(F)(F)F)cc3)N2)cc1.

What is the InChIKey of 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The InChIKey is RDVYCGLSZJRIJA-UHFFFAOYSA-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/h5-16,23,26,31-33H,3-4H2,1-2H3.

What are the key properties of 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol has a molecular weight of 484.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is sourced from PubChem (CID 5073453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).