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

C22H18Cl2N2O — CID 94485814

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

2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485814) has the molecular formula C22H18Cl2N2O and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485814
• Molecular Formula: C22H18Cl2N2O
• Molecular Weight: 397.31 g/mol
• Exact Mass: 396.08
• IUPAC Name: 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Oc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C22H18Cl2N2O/c23-16-9-5-14(6-10-16)19-13-20(18-3-1-2-4-21(18)27)26-22(25-19)15-7-11-17(24)12-8-15/h1-12,20,22,26-27H,13H2/t20-,22+/m1/s1
• InChIKey: TXUHOCWOHJNUOL-IRLDBZIGSA-N
• XLogP: 5.92
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.31
LogP ≤ 5	5.92
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,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485814) is 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2)N1.

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

The InChIKey is TXUHOCWOHJNUOL-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H18Cl2N2O/c23-16-9-5-14(6-10-16)19-13-20(18-3-1-2-4-21(18)27)26-22(25-19)15-7-11-17(24)12-8-15/h1-12,20,22,26-27H,13H2/t20-,22+/m1/s1.

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

2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 397.31 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).