4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C23H19BrClN3O3 — CID 92698302

About 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698302) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698302
• Molecular Formula: C23H19BrClN3O3
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.03
• IUPAC Name: 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Cc1ccc(C2=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@H](c3cc(Br)ccc3O)C2)cc1
• InChI: InChI=1S/C23H19BrClN3O3/c1-13-2-4-14(5-3-13)19-12-20(17-11-16(24)7-9-22(17)29)27-23(26-19)15-6-8-18(25)21(10-15)28(30)31/h2-11,20,23,27,29H,12H2,1H3/t20-,23+/m0/s1
• InChIKey: VQCNFYVWJGVIRN-NZQKXSOJSA-N
• XLogP: 6.25
• TPSA: 87.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698302) is 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@H](c3cc(Br)ccc3O)C2)cc1.

What is the InChIKey of 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is VQCNFYVWJGVIRN-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-13-2-4-14(5-3-13)19-12-20(17-11-16(24)7-9-22(17)29)27-23(26-19)15-6-8-18(25)21(10-15)28(30)31/h2-11,20,23,27,29H,12H2,1H3/t20-,23+/m0/s1.

What are the key properties of 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 500.78 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6S)-2-(4-chloro-3-nitrophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).