2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H24Cl2N2O3 — CID 92698153

About 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 92698153) has the molecular formula C25H24Cl2N2O3 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 92698153
• Molecular Formula: C25H24Cl2N2O3
• Molecular Weight: 471.38 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@H](c3ccc(Cl)cc3Cl)N2)c1O
• InChI: InChI=1S/C25H24Cl2N2O3/c1-3-32-23-6-4-5-19(24(23)30)22-14-21(15-7-10-17(31-2)11-8-15)28-25(29-22)18-12-9-16(26)13-20(18)27/h4-13,22,25,29-30H,3,14H2,1-2H3/t22-,25+/m1/s1
• InChIKey: YECKCJQLGGPVFL-RDGATRHJSA-N
• XLogP: 6.33
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	6.33
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-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 92698153) is 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@H](c3ccc(Cl)cc3Cl)N2)c1O.

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

The InChIKey is YECKCJQLGGPVFL-RDGATRHJSA-N. The full InChI is InChI=1S/C25H24Cl2N2O3/c1-3-32-23-6-4-5-19(24(23)30)22-14-21(15-7-10-17(31-2)11-8-15)28-25(29-22)18-12-9-16(26)13-20(18)27/h4-13,22,25,29-30H,3,14H2,1-2H3/t22-,25+/m1/s1.

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

2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 471.38 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 92698153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).