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

C22H18BrCl2FN6O4 — CID 90994252

IUPACN-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H18BrCl2FN6O4/c23-12-7-14(24)19(34)16(8-12)29-21(35)13-2-1-11(18(33)17(13)25)9-28-31-22-27-10-15(26)20(30-22)32-3-5-36-6-4-32/h1-2,7-8,10,33-34H,3-6,9H2,(H,29,35)/b31-28+
InChIKeyFXFBTYUJMOJOBW-CCFHIKDMSA-N
MW600.23 g/mol
LogP5.47
Rot. Bonds6

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

N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (PubChem CID 90994252) has the molecular formula C22H18BrCl2FN6O4 and a molecular weight of 600.23 g/mol. Its IUPAC name is N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
PubChem CID90994252
Molecular FormulaC22H18BrCl2FN6O4
Molecular Weight600.23 g/mol
Exact Mass597.99
IUPAC NameN-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H18BrCl2FN6O4/c23-12-7-14(24)19(34)16(8-12)29-21(35)13-2-1-11(18(33)17(13)25)9-28-31-22-27-10-15(26)20(30-22)32-3-5-36-6-4-32/h1-2,7-8,10,33-34H,3-6,9H2,(H,29,35)/b31-28+
InChIKeyFXFBTYUJMOJOBW-CCFHIKDMSA-N
XLogP5.47
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.23
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The IUPAC name of N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (CID 90994252) is N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.
What is the SMILES notation for N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The canonical SMILES for N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is O=C(Nc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.
What is the InChIKey of N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The InChIKey is FXFBTYUJMOJOBW-CCFHIKDMSA-N. The full InChI is InChI=1S/C22H18BrCl2FN6O4/c23-12-7-14(24)19(34)16(8-12)29-21(35)13-2-1-11(18(33)17(13)25)9-28-31-22-27-10-15(26)20(30-22)32-3-5-36-6-4-32/h1-2,7-8,10,33-34H,3-6,9H2,(H,29,35)/b31-28+.
What are the key properties of N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide has a molecular weight of 600.23 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-chloro-2-hydroxyphenyl)-2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 90994252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).