6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide

C23H20BrCl2FN6O3 — CID 90910935

About 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide

6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (PubChem CID 90910935) has the molecular formula C23H20BrCl2FN6O3 and a molecular weight of 598.26 g/mol. Its IUPAC name is 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
• PubChem CID: 90910935
• Molecular Formula: C23H20BrCl2FN6O3
• Molecular Weight: 598.26 g/mol
• Exact Mass: 596.01
• IUPAC Name: 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C23H20BrCl2FN6O3/c1-12-3-2-4-15(25)19(12)30-22(35)18-13(20(34)16(26)9-14(18)24)10-29-32-23-28-11-17(27)21(31-23)33-5-7-36-8-6-33/h2-4,9,11,34H,5-8,10H2,1H3,(H,30,35)/b32-29+
• InChIKey: AQYPOBQRCCXFDQ-UUDCSCGESA-N
• XLogP: 6.07
• TPSA: 112.30 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	598.26
LogP ≤ 5	6.07
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 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?

The IUPAC name of 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (CID 90910935) is 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.

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

The canonical SMILES for 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is Cc1cccc(Cl)c1NC(=O)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1.

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

The InChIKey is AQYPOBQRCCXFDQ-UUDCSCGESA-N. The full InChI is InChI=1S/C23H20BrCl2FN6O3/c1-12-3-2-4-15(25)19(12)30-22(35)18-13(20(34)16(26)9-14(18)24)10-29-32-23-28-11-17(27)21(31-23)33-5-7-36-8-6-33/h2-4,9,11,34H,5-8,10H2,1H3,(H,30,35)/b32-29+.

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

6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide has a molecular weight of 598.26 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-N-(2-chloro-6-methylphenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 90910935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).