4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C24H22Br2N2O — CID 94485969

About 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485969) has the molecular formula C24H22Br2N2O and a molecular weight of 514.26 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485969
• Molecular Formula: C24H22Br2N2O
• Molecular Weight: 514.26 g/mol
• Exact Mass: 512.01
• IUPAC Name: 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Cc1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3cc(Br)ccc3O)N2)c(C)c1
• InChI: InChI=1S/C24H22Br2N2O/c1-14-3-9-19(15(2)11-14)24-27-21(16-4-6-17(25)7-5-16)13-22(28-24)20-12-18(26)8-10-23(20)29/h3-12,22,24,28-29H,13H2,1-2H3/t22-,24+/m0/s1
• InChIKey: PYBNMMFBBJIFTL-LADGPHEKSA-N
• XLogP: 6.76
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.26
LogP ≤ 5	6.76
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 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485969) is 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3cc(Br)ccc3O)N2)c(C)c1.

What is the InChIKey of 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is PYBNMMFBBJIFTL-LADGPHEKSA-N. The full InChI is InChI=1S/C24H22Br2N2O/c1-14-3-9-19(15(2)11-14)24-27-21(16-4-6-17(25)7-5-16)13-22(28-24)20-12-18(26)8-10-23(20)29/h3-12,22,24,28-29H,13H2,1-2H3/t22-,24+/m0/s1.

What are the key properties of 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 514.26 g/mol, XLogP of 6.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6S)-4-(4-bromophenyl)-2-(2,4-dimethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).