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

C15H14BrClFN5O2 — CID 91227783

IUPAC4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C15H14BrClFN5O2/c16-10-5-9(13(24)11(17)6-10)7-20-22-15-19-8-12(18)14(21-15)23-1-3-25-4-2-23/h5-6,8,24H,1-4,7H2/b22-20+
InChIKeyIQMLJAVWDQCKIY-LSDHQDQOSA-N
MW430.67 g/mol
LogP3.86
Rot. Bonds4

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

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91227783) has the molecular formula C15H14BrClFN5O2 and a molecular weight of 430.67 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91227783
Molecular FormulaC15H14BrClFN5O2
Molecular Weight430.67 g/mol
Exact Mass429.00
IUPAC Name4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C15H14BrClFN5O2/c16-10-5-9(13(24)11(17)6-10)7-20-22-15-19-8-12(18)14(21-15)23-1-3-25-4-2-23/h5-6,8,24H,1-4,7H2/b22-20+
InChIKeyIQMLJAVWDQCKIY-LSDHQDQOSA-N
XLogP3.86
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 53.86
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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Related Compounds

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CID 91334023
2,4-Dichloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
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4-Bromo-2-chloro-3-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
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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]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91227783) is 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Oc1c(Cl)cc(Br)cc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is IQMLJAVWDQCKIY-LSDHQDQOSA-N. The full InChI is InChI=1S/C15H14BrClFN5O2/c16-10-5-9(13(24)11(17)6-10)7-20-22-15-19-8-12(18)14(21-15)23-1-3-25-4-2-23/h5-6,8,24H,1-4,7H2/b22-20+.
What are the key properties of 4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 430.67 g/mol, XLogP of 3.86, 4 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]methyl]phenol is sourced from PubChem (CID 91227783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).