5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H9ClF6N4O3 — CID 135121040

IUPAC5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1C=CC(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C(F)(F)F)c3)c2=O)N=N1
InChIInChI=1S/C17H9ClF6N4O3/c18-9-3-8(16(19,20)21)4-11(5-9)31-13-14(17(22,23)24)25-7-28(15(13)30)6-10-1-2-12(29)27-26-10/h1-5,7,10H,6H2
InChIKeyFDHBGMOGENYMBN-UHFFFAOYSA-N
MW466.73 g/mol
LogP4.64
Rot. Bonds4

About 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 135121040) has the molecular formula C17H9ClF6N4O3 and a molecular weight of 466.73 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID135121040
Molecular FormulaC17H9ClF6N4O3
Molecular Weight466.73 g/mol
Exact Mass466.03
IUPAC Name5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1C=CC(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C(F)(F)F)c3)c2=O)N=N1
InChIInChI=1S/C17H9ClF6N4O3/c18-9-3-8(16(19,20)21)4-11(5-9)31-13-14(17(22,23)24)25-7-28(15(13)30)6-10-1-2-12(29)27-26-10/h1-5,7,10H,6H2
InChIKeyFDHBGMOGENYMBN-UHFFFAOYSA-N
XLogP4.64
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.73
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-3-[6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121037
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
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-[[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
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[1-[[6-(3-fluorophenyl)-3-oxodiazinan-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121131
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-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
CID 129260662
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 135121040) is 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C1C=CC(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C(F)(F)F)c3)c2=O)N=N1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FDHBGMOGENYMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6N4O3/c18-9-3-8(16(19,20)21)4-11(5-9)31-13-14(17(22,23)24)25-7-28(15(13)30)6-10-1-2-12(29)27-26-10/h1-5,7,10H,6H2.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 466.73 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)phenoxy]-3-[(6-oxo-3H-pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 135121040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).