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

C19H14BrCl2F2N7O3 — CID 91334023

IUPAC4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(Oc2nc(Cl)ncc2F)c1Cl
InChIInChI=1S/C19H14BrCl2F2N7O3/c20-10-5-9(14(32)13(21)15(10)34-17-12(24)8-25-18(22)29-17)6-27-30-19-26-7-11(23)16(28-19)31-1-3-33-4-2-31/h5,7-8,32H,1-4,6H2/b30-27+
InChIKeyQUYXPYKEQUWVSD-KDJFERLWSA-N
MW577.17 g/mol
LogP5.23
Rot. Bonds6

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

4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91334023) has the molecular formula C19H14BrCl2F2N7O3 and a molecular weight of 577.17 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91334023
Molecular FormulaC19H14BrCl2F2N7O3
Molecular Weight577.17 g/mol
Exact Mass574.97
IUPAC Name4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESOc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(Oc2nc(Cl)ncc2F)c1Cl
InChIInChI=1S/C19H14BrCl2F2N7O3/c20-10-5-9(14(32)13(21)15(10)34-17-12(24)8-25-18(22)29-17)6-27-30-19-26-7-11(23)16(28-19)31-1-3-33-4-2-31/h5,7-8,32H,1-4,6H2/b30-27+
InChIKeyQUYXPYKEQUWVSD-KDJFERLWSA-N
XLogP5.23
TPSA118.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91334023) is 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Oc1c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Br)c(Oc2nc(Cl)ncc2F)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is QUYXPYKEQUWVSD-KDJFERLWSA-N. The full InChI is InChI=1S/C19H14BrCl2F2N7O3/c20-10-5-9(14(32)13(21)15(10)34-17-12(24)8-25-18(22)29-17)6-27-30-19-26-7-11(23)16(28-19)31-1-3-33-4-2-31/h5,7-8,32H,1-4,6H2/b30-27+.
What are the key properties of 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 577.17 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).