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

C18H11ClF3N5O3 — CID 136931249

IUPAC3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCOc1nnccc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H11ClF3N5O3/c1-29-17-10(2-3-24-27-17)6-13-25-15(18(20,21)22)14(16(28)26-13)30-12-5-9(8-23)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,25,26,28)
InChIKeyMWTXYGLSCPLIQJ-UHFFFAOYSA-N
MW437.77 g/mol
LogP3.50
Rot. Bonds5

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

3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 136931249) has the molecular formula C18H11ClF3N5O3 and a molecular weight of 437.77 g/mol. Its IUPAC name is 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID136931249
Molecular FormulaC18H11ClF3N5O3
Molecular Weight437.77 g/mol
Exact Mass437.05
IUPAC Name3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCOc1nnccc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H11ClF3N5O3/c1-29-17-10(2-3-24-27-17)6-13-25-15(18(20,21)22)14(16(28)26-13)30-12-5-9(8-23)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,25,26,28)
InChIKeyMWTXYGLSCPLIQJ-UHFFFAOYSA-N
XLogP3.50
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
CID 136931269
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-[[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-[[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-[[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-fluoro-5-[[6-oxo-2-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931275
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 136931249) is 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is COc1nnccc1Cc1nc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c(=O)[nH]1.
What is the InChIKey of 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is MWTXYGLSCPLIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O3/c1-29-17-10(2-3-24-27-17)6-13-25-15(18(20,21)22)14(16(28)26-13)30-12-5-9(8-23)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,25,26,28).
What are the key properties of 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 437.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 136931249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).