4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol

C22H18BrClF4N6O2 — CID 91586484

About 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol (PubChem CID 91586484) has the molecular formula C22H18BrClF4N6O2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol
• PubChem CID: 91586484
• Molecular Formula: C22H18BrClF4N6O2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 588.03
• IUPAC Name: 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol
• SMILES: Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(Nc2cccc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C22H18BrClF4N6O2/c23-15-8-12(10-30-33-21-29-11-16(25)20(32-21)34-4-6-36-7-5-34)19(35)17(24)18(15)31-14-3-1-2-13(9-14)22(26,27)28/h1-3,8-9,11,31,35H,4-7,10H2/b33-30+
• InChIKey: RMFBJXVESOMRDN-KKYHWDRJSA-N
• XLogP: 6.62
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol (CID 91586484) is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol.

What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol is Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(Nc2cccc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

The InChIKey is RMFBJXVESOMRDN-KKYHWDRJSA-N. The full InChI is InChI=1S/C22H18BrClF4N6O2/c23-15-8-12(10-30-33-21-29-11-16(25)20(32-21)34-4-6-36-7-5-34)19(35)17(24)18(15)31-14-3-1-2-13(9-14)22(26,27)28/h1-3,8-9,11,31,35H,4-7,10H2/b33-30+.

What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol?

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol has a molecular weight of 589.78 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-[3-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 91586484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).