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

C22H20BrCl2FN6O2 — CID 91516506

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

4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91516506) has the molecular formula C22H20BrCl2FN6O2 and a molecular weight of 570.25 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• PubChem CID: 91516506
• Molecular Formula: C22H20BrCl2FN6O2
• Molecular Weight: 570.25 g/mol
• Exact Mass: 568.02
• IUPAC Name: 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
• SMILES: Cc1cccc(Cl)c1Nc1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
• InChI: InChI=1S/C22H20BrCl2FN6O2/c1-12-3-2-4-15(24)18(12)29-19-14(23)9-13(20(33)17(19)25)10-28-31-22-27-11-16(26)21(30-22)32-5-7-34-8-6-32/h2-4,9,11,29,33H,5-8,10H2,1H3/b31-28+
• InChIKey: VWNVJYRDXNDEJN-CCFHIKDMSA-N
• XLogP: 6.56
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.25
LogP ≤ 5	6.56
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-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?

The IUPAC name of 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91516506) is 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

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

The canonical SMILES for 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cccc(Cl)c1Nc1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.

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

The InChIKey is VWNVJYRDXNDEJN-CCFHIKDMSA-N. The full InChI is InChI=1S/C22H20BrCl2FN6O2/c1-12-3-2-4-15(24)18(12)29-19-14(23)9-13(20(33)17(19)25)10-28-31-22-27-11-16(26)21(30-22)32-5-7-34-8-6-32/h2-4,9,11,29,33H,5-8,10H2,1H3/b31-28+.

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

4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 570.25 g/mol, XLogP of 6.56, 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-3-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91516506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).