2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C22H16Br2ClFN2O — CID 94486197

About 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 94486197) has the molecular formula C22H16Br2ClFN2O and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 94486197
• Molecular Formula: C22H16Br2ClFN2O
• Molecular Weight: 538.64 g/mol
• Exact Mass: 535.93
• IUPAC Name: 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1
• InChI: InChI=1S/C22H16Br2ClFN2O/c23-14-3-1-2-12(8-14)19-11-20(16-10-15(25)5-7-21(16)29)28-22(27-19)13-4-6-18(26)17(24)9-13/h1-10,20,22,28-29H,11H2/t20-,22-/m1/s1
• InChIKey: CQOTUWAYKFLCED-IFMALSPDSA-N
• XLogP: 6.93
• 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	538.64
LogP ≤ 5	6.93
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 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 94486197) is 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The canonical SMILES for 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1.

What is the InChIKey of 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The InChIKey is CQOTUWAYKFLCED-IFMALSPDSA-N. The full InChI is InChI=1S/C22H16Br2ClFN2O/c23-14-3-1-2-12(8-14)19-11-20(16-10-15(25)5-7-21(16)29)28-22(27-19)13-4-6-18(26)17(24)9-13/h1-10,20,22,28-29H,11H2/t20-,22-/m1/s1.

What are the key properties of 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 538.64 g/mol, XLogP of 6.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 94486197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).