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

C21H18BrCl2FN6O3 — CID 90771537

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

3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 90771537) has the molecular formula C21H18BrCl2FN6O3 and a molecular weight of 572.22 g/mol. Its IUPAC name is 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

• Compound Name: 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• PubChem CID: 90771537
• Molecular Formula: C21H18BrCl2FN6O3
• Molecular Weight: 572.22 g/mol
• Exact Mass: 570.00
• IUPAC Name: 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• SMILES: Oc1c(Cl)cc(Br)cc1Nc1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
• InChI: InChI=1S/C21H18BrCl2FN6O3/c22-12-7-13(23)19(33)16(8-12)28-15-2-1-11(18(32)17(15)24)9-27-30-21-26-10-14(25)20(29-21)31-3-5-34-6-4-31/h1-2,7-8,10,28,32-33H,3-6,9H2/b30-27+
• InChIKey: KGACJEOWJFHGFX-KDJFERLWSA-N
• XLogP: 5.96
• TPSA: 115.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.22
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 90771537) is 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

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

The canonical SMILES for 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Oc1c(Cl)cc(Br)cc1Nc1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.

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

The InChIKey is KGACJEOWJFHGFX-KDJFERLWSA-N. The full InChI is InChI=1S/C21H18BrCl2FN6O3/c22-12-7-13(23)19(33)16(8-12)28-15-2-1-11(18(32)17(15)24)9-27-30-21-26-10-14(25)20(29-21)31-3-5-34-6-4-31/h1-2,7-8,10,28,32-33H,3-6,9H2/b30-27+.

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

3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 572.22 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-3-chloro-2-hydroxyanilino)-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 90771537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).