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

C24H23ClN2O3 — CID 94485953

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

2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 94485953) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
• PubChem CID: 94485953
• Molecular Formula: C24H23ClN2O3
• Molecular Weight: 422.91 g/mol
• Exact Mass: 422.14
• IUPAC Name: 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
• SMILES: COc1cccc([C@@H]2N=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(OC)c3O)N2)c1
• InChI: InChI=1S/C24H23ClN2O3/c1-29-18-6-3-5-16(13-18)24-26-20(15-9-11-17(25)12-10-15)14-21(27-24)19-7-4-8-22(30-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24+/m0/s1
• InChIKey: VMTZICDTVHKJJU-XUZZJYLKSA-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-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?

The IUPAC name of 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 94485953) is 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

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

The canonical SMILES for 2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is COc1cccc([C@@H]2N=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(OC)c3O)N2)c1.

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

The InChIKey is VMTZICDTVHKJJU-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-29-18-6-3-5-16(13-18)24-26-20(15-9-11-17(25)12-10-15)14-21(27-24)19-7-4-8-22(30-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24+/m0/s1.

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

2-[(2S,6S)-4-(4-chlorophenyl)-2-(3-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-[(2S,6S)-4-(4-chlorophenyl)-2-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 94485953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).