4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C23H21Br2N2O+ — CID 4168405

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

4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4168405) has the molecular formula C23H21Br2N2O+ and a molecular weight of 501.24 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
• PubChem CID: 4168405
• Molecular Formula: C23H21Br2N2O+
• Molecular Weight: 501.24 g/mol
• Exact Mass: 499.00
• IUPAC Name: 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
• SMILES: Cc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccc(Br)cc3)N2)cc1
• InChI: InChI=1S/C23H20Br2N2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-18(25)10-11-22(19)28)27-23(26-20)16-6-8-17(24)9-7-16/h2-13,21,23,26-28H,1H3/p+1
• InChIKey: FYNXRZPXXNCEAM-UHFFFAOYSA-O
• XLogP: 5.17
• TPSA: 48.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.24
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?

The IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4168405) is 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is Cc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccc(Br)cc3)N2)cc1.

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

The InChIKey is FYNXRZPXXNCEAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Br2N2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-18(25)10-11-22(19)28)27-23(26-20)16-6-8-17(24)9-7-16/h2-13,21,23,26-28H,1H3/p+1.

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

4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 501.24 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4168405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).