2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone

C23H19BrCl2FN5O4 — CID 123429529

IUPAC2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone
SMILESO=C(Cc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C23H19BrCl2FN5O4/c24-14-7-13(20(34)16(25)9-14)8-18(33)15-2-1-12(21(35)19(15)26)10-29-31-23-28-11-17(27)22(30-23)32-3-5-36-6-4-32/h1-2,7,9,11,34-35H,3-6,8,10H2/b31-29+
InChIKeyKWGJDUFFEOJZTI-OWWNRXNESA-N
MW599.24 g/mol
LogP5.64
Rot. Bonds7

About 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone

2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone (PubChem CID 123429529) has the molecular formula C23H19BrCl2FN5O4 and a molecular weight of 599.24 g/mol. Its IUPAC name is 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone
PubChem CID123429529
Molecular FormulaC23H19BrCl2FN5O4
Molecular Weight599.24 g/mol
Exact Mass597.00
IUPAC Name2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone
SMILESO=C(Cc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C23H19BrCl2FN5O4/c24-14-7-13(20(34)16(25)9-14)8-18(33)15-2-1-12(21(35)19(15)26)10-29-31-23-28-11-17(27)22(30-23)32-3-5-36-6-4-32/h1-2,7,9,11,34-35H,3-6,8,10H2/b31-29+
InChIKeyKWGJDUFFEOJZTI-OWWNRXNESA-N
XLogP5.64
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.24
LogP ≤ 55.64
H-Bond Donors ≤ 52
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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone?
The IUPAC name of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone (CID 123429529) is 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone.
What is the SMILES notation for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone?
The canonical SMILES for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone is O=C(Cc1cc(Br)cc(Cl)c1O)c1ccc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.
What is the InChIKey of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone?
The InChIKey is KWGJDUFFEOJZTI-OWWNRXNESA-N. The full InChI is InChI=1S/C23H19BrCl2FN5O4/c24-14-7-13(20(34)16(25)9-14)8-18(33)15-2-1-12(21(35)19(15)26)10-29-31-23-28-11-17(27)22(30-23)32-3-5-36-6-4-32/h1-2,7,9,11,34-35H,3-6,8,10H2/b31-29+.
What are the key properties of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone?
2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone has a molecular weight of 599.24 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1-[2-chloro-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyphenyl]ethanone is sourced from PubChem (CID 123429529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).