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

C22H18BrCl2FN6O3 — CID 135611174

IUPAC6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1ccccc1Cl)c1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H18BrCl2FN6O3/c23-13-9-12(19(33)18(25)17(13)21(34)29-16-4-2-1-3-14(16)24)10-28-31-22-27-11-15(26)20(30-22)32-5-7-35-8-6-32/h1-4,9-11,33H,5-8H2,(H,29,34)(H,27,30,31)/b28-10+
InChIKeyPEMQQCUOXUIPEG-ORBVJSQLSA-N
MW584.23 g/mol
LogP4.93
Rot. Bonds6

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

6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide (PubChem CID 135611174) has the molecular formula C22H18BrCl2FN6O3 and a molecular weight of 584.23 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide
PubChem CID135611174
Molecular FormulaC22H18BrCl2FN6O3
Molecular Weight584.23 g/mol
Exact Mass582.00
IUPAC Name6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide
SMILESO=C(Nc1ccccc1Cl)c1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H18BrCl2FN6O3/c23-13-9-12(19(33)18(25)17(13)21(34)29-16-4-2-1-3-14(16)24)10-28-31-22-27-11-15(26)20(30-22)32-5-7-35-8-6-32/h1-4,9-11,33H,5-8H2,(H,29,34)(H,27,30,31)/b28-10+
InChIKeyPEMQQCUOXUIPEG-ORBVJSQLSA-N
XLogP4.93
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.23
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide?
The IUPAC name of 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide (CID 135611174) is 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide.
What is the SMILES notation for 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide?
The canonical SMILES for 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide is O=C(Nc1ccccc1Cl)c1c(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.
What is the InChIKey of 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide?
The InChIKey is PEMQQCUOXUIPEG-ORBVJSQLSA-N. The full InChI is InChI=1S/C22H18BrCl2FN6O3/c23-13-9-12(19(33)18(25)17(13)21(34)29-16-4-2-1-3-14(16)24)10-28-31-22-27-11-15(26)20(30-22)32-5-7-35-8-6-32/h1-4,9-11,33H,5-8H2,(H,29,34)(H,27,30,31)/b28-10+.
What are the key properties of 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide?
6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide has a molecular weight of 584.23 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-N-(2-chlorophenyl)-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 135611174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).