2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H23ClN2O4 — CID 94485663

About 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94485663) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94485663
• Molecular Formula: C25H23ClN2O4
• Molecular Weight: 450.92 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(Cl)cc3)N2)c1O
• InChI: InChI=1S/C25H23ClN2O4/c1-2-30-22-5-3-4-18(24(22)29)20-13-19(16-8-11-21-23(12-16)32-14-31-21)27-25(28-20)15-6-9-17(26)10-7-15/h3-12,20,25,28-29H,2,13-14H2,1H3/t20-,25+/m0/s1
• InChIKey: DKTJEGHYHGSWGG-NBGIEHNGSA-N
• XLogP: 5.40
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.92
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94485663) is 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(Cl)cc3)N2)c1O.

What is the InChIKey of 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is DKTJEGHYHGSWGG-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-2-30-22-5-3-4-18(24(22)29)20-13-19(16-8-11-21-23(12-16)32-14-31-21)27-25(28-20)15-6-9-17(26)10-7-15/h3-12,20,25,28-29H,2,13-14H2,1H3/t20-,25+/m0/s1.

What are the key properties of 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 450.92 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94485663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).