2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C22H17Cl3N2O — CID 94471854

About 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 94471854) has the molecular formula C22H17Cl3N2O and a molecular weight of 431.75 g/mol. Its IUPAC name is 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 94471854
• Molecular Formula: C22H17Cl3N2O
• Molecular Weight: 431.75 g/mol
• Exact Mass: 430.04
• IUPAC Name: 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C22H17Cl3N2O/c23-15-5-1-13(2-6-15)19-12-20(18-11-17(25)9-10-21(18)28)27-22(26-19)14-3-7-16(24)8-4-14/h1-11,20,22,27-28H,12H2/t20-,22-/m0/s1
• InChIKey: XKLPSSJPCWPKBB-UNMCSNQZSA-N
• XLogP: 6.57
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 94471854) is 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The canonical SMILES for 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2)N1.

What is the InChIKey of 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The InChIKey is XKLPSSJPCWPKBB-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H17Cl3N2O/c23-15-5-1-13(2-6-15)19-12-20(18-11-17(25)9-10-21(18)28)27-22(26-19)14-3-7-16(24)8-4-14/h1-11,20,22,27-28H,12H2/t20-,22-/m0/s1.

What are the key properties of 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 431.75 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 94471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).