4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C24H23ClN2O2 — CID 20970158

About 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970158) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 20970158
• Molecular Formula: C24H23ClN2O2
• Molecular Weight: 406.91 g/mol
• Exact Mass: 406.14
• IUPAC Name: 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=NC(c3ccc(C)cc3)NC(c3cc(Cl)ccc3O)C2)cc1
• InChI: InChI=1S/C24H23ClN2O2/c1-15-3-5-17(6-4-15)24-26-21(16-7-10-19(29-2)11-8-16)14-22(27-24)20-13-18(25)9-12-23(20)28/h3-13,22,24,27-28H,14H2,1-2H3
• InChIKey: STXRYWYIMMCUAU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.91
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970158) is 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=NC(c3ccc(C)cc3)NC(c3cc(Cl)ccc3O)C2)cc1.

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

The InChIKey is STXRYWYIMMCUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-15-3-5-17(6-4-15)24-26-21(16-7-10-19(29-2)11-8-16)14-22(27-24)20-13-18(25)9-12-23(20)28/h3-13,22,24,27-28H,14H2,1-2H3.

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

4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 406.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).