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

C19H21BrClFN6O3 — CID 123584429

IUPAC4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(N2CCOCC2)c1Cl
InChIInChI=1S/C19H21BrClFN6O3/c20-13-9-12(17(29)15(21)16(13)27-1-5-30-6-2-27)10-24-26-19-23-11-14(22)18(25-19)28-3-7-31-8-4-28/h9,11,29H,1-8,10H2/b26-24+
InChIKeyFJDJGXLXLJGWKW-SHHOIMCASA-N
MW515.77 g/mol
LogP3.69
Rot. Bonds5

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

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol (PubChem CID 123584429) has the molecular formula C19H21BrClFN6O3 and a molecular weight of 515.77 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol
PubChem CID123584429
Molecular FormulaC19H21BrClFN6O3
Molecular Weight515.77 g/mol
Exact Mass514.05
IUPAC Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(N2CCOCC2)c1Cl
InChIInChI=1S/C19H21BrClFN6O3/c20-13-9-12(17(29)15(21)16(13)27-1-5-30-6-2-27)10-24-26-19-23-11-14(22)18(25-19)28-3-7-31-8-4-28/h9,11,29H,1-8,10H2/b26-24+
InChIKeyFJDJGXLXLJGWKW-SHHOIMCASA-N
XLogP3.69
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol?
The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol (CID 123584429) is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol is Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(N2CCOCC2)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol?
The InChIKey is FJDJGXLXLJGWKW-SHHOIMCASA-N. The full InChI is InChI=1S/C19H21BrClFN6O3/c20-13-9-12(17(29)15(21)16(13)27-1-5-30-6-2-27)10-24-26-19-23-11-14(22)18(25-19)28-3-7-31-8-4-28/h9,11,29H,1-8,10H2/b26-24+.
What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol?
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol has a molecular weight of 515.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-morpholin-4-ylphenol is sourced from PubChem (CID 123584429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).