3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile

C18H10BrClF3N5O3 — CID 136931269

IUPAC3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
SMILESCOc1nnc(Br)cc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H10BrClF3N5O3/c1-30-17-9(4-12(19)27-28-17)5-13-25-15(18(21,22)23)14(16(29)26-13)31-11-3-8(7-24)2-10(20)6-11/h2-4,6H,5H2,1H3,(H,25,26,29)
InChIKeyWPKJBPXDXLYKFJ-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.26
Rot. Bonds5

About 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile

3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile (PubChem CID 136931269) has the molecular formula C18H10BrClF3N5O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
PubChem CID136931269
Molecular FormulaC18H10BrClF3N5O3
Molecular Weight516.66 g/mol
Exact Mass514.96
IUPAC Name3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
SMILESCOc1nnc(Br)cc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H10BrClF3N5O3/c1-30-17-9(4-12(19)27-28-17)5-13-25-15(18(21,22)23)14(16(29)26-13)31-11-3-8(7-24)2-10(20)6-11/h2-4,6H,5H2,1H3,(H,25,26,29)
InChIKeyWPKJBPXDXLYKFJ-UHFFFAOYSA-N
XLogP4.26
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931249
3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
CID 136931315
3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931287
3-chloro-5-[[2-[[5-(3-chloro-5-fluorophenyl)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931311
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931292
[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
CID 136983571
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931275
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile (CID 136931269) is 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile is COc1nnc(Br)cc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1.
What is the InChIKey of 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The InChIKey is WPKJBPXDXLYKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClF3N5O3/c1-30-17-9(4-12(19)27-28-17)5-13-25-15(18(21,22)23)14(16(29)26-13)31-11-3-8(7-24)2-10(20)6-11/h2-4,6H,5H2,1H3,(H,25,26,29).
What are the key properties of 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile has a molecular weight of 516.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 136931269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).