2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

C24H23ClN2O3 — CID 20970160

About 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 20970160) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
• PubChem CID: 20970160
• Molecular Formula: C24H23ClN2O3
• Molecular Weight: 422.91 g/mol
• Exact Mass: 422.14
• IUPAC Name: 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
• SMILES: COc1ccc(C2=NC(c3ccc(Cl)cc3)NC(c3cccc(OC)c3O)C2)cc1
• InChI: InChI=1S/C24H23ClN2O3/c1-29-18-12-8-15(9-13-18)20-14-21(19-4-3-5-22(30-2)23(19)28)27-24(26-20)16-6-10-17(25)11-7-16/h3-13,21,24,27-28H,14H2,1-2H3
• InChIKey: VLZXDSMODMSCEQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.91
LogP ≤ 5	5.29
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-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?

The IUPAC name of 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 20970160) is 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

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

The canonical SMILES for 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is COc1ccc(C2=NC(c3ccc(Cl)cc3)NC(c3cccc(OC)c3O)C2)cc1.

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

The InChIKey is VLZXDSMODMSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-29-18-12-8-15(9-13-18)20-14-21(19-4-3-5-22(30-2)23(19)28)27-24(26-20)16-6-10-17(25)11-7-16/h3-13,21,24,27-28H,14H2,1-2H3.

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

2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol has a molecular weight of 422.91 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 20970160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).