2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C17H8Cl2F3N5O3 — CID 135121037

IUPAC2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3C=CC(=O)N=N3)c2=O)c1Cl
InChIInChI=1S/C17H8Cl2F3N5O3/c18-9-3-8(5-23)13(19)11(4-9)30-14-15(17(20,21)22)24-7-27(16(14)29)6-10-1-2-12(28)26-25-10/h1-4,7,10H,6H2
InChIKeyHWFWWGBUUJLYFM-UHFFFAOYSA-N
MW458.18 g/mol
LogP4.15
Rot. Bonds4

About 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 135121037) has the molecular formula C17H8Cl2F3N5O3 and a molecular weight of 458.18 g/mol. Its IUPAC name is 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID135121037
Molecular FormulaC17H8Cl2F3N5O3
Molecular Weight458.18 g/mol
Exact Mass457.00
IUPAC Name2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3C=CC(=O)N=N3)c2=O)c1Cl
InChIInChI=1S/C17H8Cl2F3N5O3/c18-9-3-8(5-23)13(19)11(4-9)30-14-15(17(20,21)22)24-7-27(16(14)29)6-10-1-2-12(28)26-25-10/h1-4,7,10H,6H2
InChIKeyHWFWWGBUUJLYFM-UHFFFAOYSA-N
XLogP4.15
TPSA109.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 135121040
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786
5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 154942160
5-chloro-2-fluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile;ethane
CID 177324610
3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 135121173
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
CID 155319866
3-chloro-5-[1-[[6-(4-fluorophenyl)-2,3-dimethyl-7-oxo-1,2,3,4-tetrahydroazepin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 123433153
2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121182
3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile
CID 155320105
3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121131
2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile
CID 177324562

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 135121037) is 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(CC3C=CC(=O)N=N3)c2=O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is HWFWWGBUUJLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3N5O3/c18-9-3-8(5-23)13(19)11(4-9)30-14-15(17(20,21)22)24-7-27(16(14)29)6-10-1-2-12(28)26-25-10/h1-4,7,10H,6H2.
What are the key properties of 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 458.18 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 135121037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).