2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

C22H18BrClN2O — CID 3687532

About 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol

2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (PubChem CID 3687532) has the molecular formula C22H18BrClN2O and a molecular weight of 441.76 g/mol. Its IUPAC name is 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
• PubChem CID: 3687532
• Molecular Formula: C22H18BrClN2O
• Molecular Weight: 441.76 g/mol
• Exact Mass: 440.03
• IUPAC Name: 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
• SMILES: Oc1ccccc1C1C=C(c2cccc(Br)c2)NC(c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C22H18BrClN2O/c23-16-5-3-4-15(12-16)19-13-20(18-6-1-2-7-21(18)27)26-22(25-19)14-8-10-17(24)11-9-14/h1-13,20,22,25-27H
• InChIKey: NBGIYHQLCNVPNC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
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-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The IUPAC name of 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol (CID 3687532) is 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol.

What is the SMILES notation for 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The canonical SMILES for 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is Oc1ccccc1C1C=C(c2cccc(Br)c2)NC(c2ccc(Cl)cc2)N1.

What is the InChIKey of 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

The InChIKey is NBGIYHQLCNVPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O/c23-16-5-3-4-15(12-16)19-13-20(18-6-1-2-7-21(18)27)26-22(25-19)14-8-10-17(24)11-9-14/h1-13,20,22,25-27H.

What are the key properties of 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol?

2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol has a molecular weight of 441.76 g/mol, XLogP of 5.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol is sourced from PubChem (CID 3687532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).