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

C22H19BrCl2FN5O2 — CID 91424152

IUPAC4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1-c1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H19BrCl2FN5O2/c1-12-3-2-4-15(24)17(12)18-14(23)9-13(20(32)19(18)25)10-28-30-22-27-11-16(26)21(29-22)31-5-7-33-8-6-31/h2-4,9,11,32H,5-8,10H2,1H3/b30-28+
InChIKeyITFKARAGHJQBKH-SJCQXOIGSA-N
MW555.24 g/mol
LogP6.49
Rot. Bonds5

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

4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91424152) has the molecular formula C22H19BrCl2FN5O2 and a molecular weight of 555.24 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91424152
Molecular FormulaC22H19BrCl2FN5O2
Molecular Weight555.24 g/mol
Exact Mass553.01
IUPAC Name4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1-c1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H19BrCl2FN5O2/c1-12-3-2-4-15(24)17(12)18-14(23)9-13(20(32)19(18)25)10-28-30-22-27-11-16(26)21(29-22)31-5-7-33-8-6-31/h2-4,9,11,32H,5-8,10H2,1H3/b30-28+
InChIKeyITFKARAGHJQBKH-SJCQXOIGSA-N
XLogP6.49
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.24
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91424152) is 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-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-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cccc(Cl)c1-c1c(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-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is ITFKARAGHJQBKH-SJCQXOIGSA-N. The full InChI is InChI=1S/C22H19BrCl2FN5O2/c1-12-3-2-4-15(24)17(12)18-14(23)9-13(20(32)19(18)25)10-28-30-22-27-11-16(26)21(29-22)31-5-7-33-8-6-31/h2-4,9,11,32H,5-8,10H2,1H3/b30-28+.
What are the key properties of 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 555.24 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91424152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).