4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol

C21H18BrClFN5O2 — CID 90769684

IUPAC4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C(/N=N/c1ncc(F)c(N2CCOCC2)n1)c1ccccc1
InChIInChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,18,30H,6-9H2/b28-27+
InChIKeyIIOXTJYXLBMRHI-BYYHNAKLSA-N
MW506.76 g/mol
LogP5.45
Rot. Bonds5

About 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol (PubChem CID 90769684) has the molecular formula C21H18BrClFN5O2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol
PubChem CID90769684
Molecular FormulaC21H18BrClFN5O2
Molecular Weight506.76 g/mol
Exact Mass505.03
IUPAC Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C(/N=N/c1ncc(F)c(N2CCOCC2)n1)c1ccccc1
InChIInChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,18,30H,6-9H2/b28-27+
InChIKeyIIOXTJYXLBMRHI-BYYHNAKLSA-N
XLogP5.45
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.45
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-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol (CID 90769684) is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol is Oc1c(Cl)cc(Br)cc1C(/N=N/c1ncc(F)c(N2CCOCC2)n1)c1ccccc1.
What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol?
The InChIKey is IIOXTJYXLBMRHI-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,18,30H,6-9H2/b28-27+.
What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol?
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]-phenylmethyl]phenol has a molecular weight of 506.76 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-phenylmethyl]phenol is sourced from PubChem (CID 90769684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).