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

C23H20BrCl2FN6O3 — CID 91201911

IUPAC6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESCc1cccc(Cl)c1NC(=O)c1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C23H20BrCl2FN6O3/c1-12-3-2-4-15(25)19(12)30-22(35)17-14(24)9-13(20(34)18(17)26)10-29-32-23-28-11-16(27)21(31-23)33-5-7-36-8-6-33/h2-4,9,11,34H,5-8,10H2,1H3,(H,30,35)/b32-29+
InChIKeyLBCFGKLIKDLQBL-UUDCSCGESA-N
MW598.26 g/mol
LogP6.07
Rot. Bonds6

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

6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (PubChem CID 91201911) has the molecular formula C23H20BrCl2FN6O3 and a molecular weight of 598.26 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
PubChem CID91201911
Molecular FormulaC23H20BrCl2FN6O3
Molecular Weight598.26 g/mol
Exact Mass596.01
IUPAC Name6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide
SMILESCc1cccc(Cl)c1NC(=O)c1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C23H20BrCl2FN6O3/c1-12-3-2-4-15(25)19(12)30-22(35)17-14(24)9-13(20(34)18(17)26)10-29-32-23-28-11-16(27)21(31-23)33-5-7-36-8-6-33/h2-4,9,11,34H,5-8,10H2,1H3,(H,30,35)/b32-29+
InChIKeyLBCFGKLIKDLQBL-UUDCSCGESA-N
XLogP6.07
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.26
LogP ≤ 56.07
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-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The IUPAC name of 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide (CID 91201911) is 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide.
What is the SMILES notation for 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The canonical SMILES for 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is Cc1cccc(Cl)c1NC(=O)c1c(Br)cc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.
What is the InChIKey of 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
The InChIKey is LBCFGKLIKDLQBL-UUDCSCGESA-N. The full InChI is InChI=1S/C23H20BrCl2FN6O3/c1-12-3-2-4-15(25)19(12)30-22(35)17-14(24)9-13(20(34)18(17)26)10-29-32-23-28-11-16(27)21(31-23)33-5-7-36-8-6-33/h2-4,9,11,34H,5-8,10H2,1H3,(H,30,35)/b32-29+.
What are the key properties of 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide?
6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide has a molecular weight of 598.26 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-N-(2-chloro-6-methylphenyl)-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxybenzamide is sourced from PubChem (CID 91201911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).