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

C17H9ClF3N5O3 — CID 136931292

IUPAC3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2c(C(F)(F)F)nc(Cc3cc(Cl)n[nH]c3=O)[nH]c2=O)c1
InChIInChI=1S/C17H9ClF3N5O3/c18-11-5-9(15(27)26-25-11)6-12-23-14(17(19,20)21)13(16(28)24-12)29-10-3-1-2-8(4-10)7-22/h1-5H,6H2,(H,26,27)(H,23,24,28)
InChIKeyRXWURZICOUEWHR-UHFFFAOYSA-N
MW423.74 g/mol
LogP2.78
Rot. Bonds4

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

3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 136931292) has the molecular formula C17H9ClF3N5O3 and a molecular weight of 423.74 g/mol. Its IUPAC name is 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID136931292
Molecular FormulaC17H9ClF3N5O3
Molecular Weight423.74 g/mol
Exact Mass423.03
IUPAC Name3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2c(C(F)(F)F)nc(Cc3cc(Cl)n[nH]c3=O)[nH]c2=O)c1
InChIInChI=1S/C17H9ClF3N5O3/c18-11-5-9(15(27)26-25-11)6-12-23-14(17(19,20)21)13(16(28)24-12)29-10-3-1-2-8(4-10)7-22/h1-5H,6H2,(H,26,27)(H,23,24,28)
InChIKeyRXWURZICOUEWHR-UHFFFAOYSA-N
XLogP2.78
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931249
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-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
CID 136931269
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-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 130421955
[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-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931287
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137254828
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 102715183
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 136931292) is 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is N#Cc1cccc(Oc2c(C(F)(F)F)nc(Cc3cc(Cl)n[nH]c3=O)[nH]c2=O)c1.
What is the InChIKey of 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is RXWURZICOUEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N5O3/c18-11-5-9(15(27)26-25-11)6-12-23-14(17(19,20)21)13(16(28)24-12)29-10-3-1-2-8(4-10)7-22/h1-5H,6H2,(H,26,27)(H,23,24,28).
What are the key properties of 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 423.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 136931292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).