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

C22H18BrCl2FN6O3 — CID 90840464

IUPAC6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1ccccc1Cl)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H18BrCl2FN6O3/c23-13-9-15(25)19(33)12(18(13)21(34)29-17-4-2-1-3-14(17)24)10-28-31-22-27-11-16(26)20(30-22)32-5-7-35-8-6-32/h1-4,9,11,33H,5-8,10H2,(H,29,34)/b31-28+
InChIKeyQYVAYQAZKMAZJR-CCFHIKDMSA-N
MW584.23 g/mol
LogP5.76
Rot. Bonds6

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

6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (PubChem CID 90840464) has the molecular formula C22H18BrCl2FN6O3 and a molecular weight of 584.23 g/mol. Its IUPAC name is 6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
PubChem CID90840464
Molecular FormulaC22H18BrCl2FN6O3
Molecular Weight584.23 g/mol
Exact Mass582.00
IUPAC Name6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1ccccc1Cl)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C22H18BrCl2FN6O3/c23-13-9-15(25)19(33)12(18(13)21(34)29-17-4-2-1-3-14(17)24)10-28-31-22-27-11-16(26)20(30-22)32-5-7-35-8-6-32/h1-4,9,11,33H,5-8,10H2,(H,29,34)/b31-28+
InChIKeyQYVAYQAZKMAZJR-CCFHIKDMSA-N
XLogP5.76
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.23
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The IUPAC name of 6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (CID 90840464) is 6-bromo-4-chloro-N-(2-chlorophenyl)-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-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The canonical SMILES for 6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is O=C(Nc1ccccc1Cl)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-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The InChIKey is QYVAYQAZKMAZJR-CCFHIKDMSA-N. The full InChI is InChI=1S/C22H18BrCl2FN6O3/c23-13-9-15(25)19(33)12(18(13)21(34)29-17-4-2-1-3-14(17)24)10-28-31-22-27-11-16(26)20(30-22)32-5-7-35-8-6-32/h1-4,9,11,33H,5-8,10H2,(H,29,34)/b31-28+.
What are the key properties of 6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
6-bromo-4-chloro-N-(2-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide has a molecular weight of 584.23 g/mol, XLogP of 5.76, 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-chlorophenyl)-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 90840464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).