4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

C15H15BrFN5O2 — CID 90991968

IUPAC4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1ccc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C15H15BrFN5O2/c16-11-1-2-13(23)10(7-11)8-19-21-15-18-9-12(17)14(20-15)22-3-5-24-6-4-22/h1-2,7,9,23H,3-6,8H2/b21-19+
InChIKeyYRHACASPCOFJHL-XUTLUUPISA-N
MW396.22 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 90991968) has the molecular formula C15H15BrFN5O2 and a molecular weight of 396.22 g/mol. Its IUPAC name is 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID90991968
Molecular FormulaC15H15BrFN5O2
Molecular Weight396.22 g/mol
Exact Mass395.04
IUPAC Name4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1ccc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C15H15BrFN5O2/c16-11-1-2-13(23)10(7-11)8-19-21-15-18-9-12(17)14(20-15)22-3-5-24-6-4-22/h1-2,7,9,23H,3-6,8H2/b21-19+
InChIKeyYRHACASPCOFJHL-XUTLUUPISA-N
XLogP3.20
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 90991968) is 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Oc1ccc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is YRHACASPCOFJHL-XUTLUUPISA-N. The full InChI is InChI=1S/C15H15BrFN5O2/c16-11-1-2-13(23)10(7-11)8-19-21-15-18-9-12(17)14(20-15)22-3-5-24-6-4-22/h1-2,7,9,23H,3-6,8H2/b21-19+.
What are the key properties of 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 396.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 90991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).