4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C24H23Br2N2O3+ — CID 4606935

About 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4606935) has the molecular formula C24H23Br2N2O3+ and a molecular weight of 547.27 g/mol. Its IUPAC name is 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
• PubChem CID: 4606935
• Molecular Formula: C24H23Br2N2O3+
• Molecular Weight: 547.27 g/mol
• Exact Mass: 545.01
• IUPAC Name: 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
• SMILES: COc1cccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3cc(Br)ccc3OC)N2)c1
• InChI: InChI=1S/C24H22Br2N2O3/c1-30-17-5-3-4-14(10-17)20-13-21(18-11-15(25)6-8-22(18)29)28-24(27-20)19-12-16(26)7-9-23(19)31-2/h3-13,21,24,27-29H,1-2H3/p+1
• InChIKey: NMNLCPVJTADAHG-UHFFFAOYSA-O
• XLogP: 4.88
• TPSA: 67.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.27
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?

The IUPAC name of 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4606935) is 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

What is the SMILES notation for 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?

The canonical SMILES for 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is COc1cccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3cc(Br)ccc3OC)N2)c1.

What is the InChIKey of 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?

The InChIKey is NMNLCPVJTADAHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Br2N2O3/c1-30-17-5-3-4-14(10-17)20-13-21(18-11-15(25)6-8-22(18)29)28-24(27-20)19-12-16(26)7-9-23(19)31-2/h3-13,21,24,27-29H,1-2H3/p+1.

What are the key properties of 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?

4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 547.27 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4606935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).