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

C19H11ClF3N5O4 — CID 135121173

IUPAC3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
SMILESCC(=O)C1=NC(=O)C(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)C=N1
InChIInChI=1S/C19H11ClF3N5O4/c1-9(29)16-25-6-11(17(30)27-16)7-28-8-26-15(19(21,22)23)14(18(28)31)32-13-3-10(5-24)2-12(20)4-13/h2-4,6,8,11H,7H2,1H3
InChIKeyAYVXHMOPFOPOHP-UHFFFAOYSA-N
MW465.78 g/mol
LogP2.79
Rot. Bonds5

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

3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile (PubChem CID 135121173) has the molecular formula C19H11ClF3N5O4 and a molecular weight of 465.78 g/mol. Its IUPAC name is 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
PubChem CID135121173
Molecular FormulaC19H11ClF3N5O4
Molecular Weight465.78 g/mol
Exact Mass465.05
IUPAC Name3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
SMILESCC(=O)C1=NC(=O)C(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)C=N1
InChIInChI=1S/C19H11ClF3N5O4/c1-9(29)16-25-6-11(17(30)27-16)7-28-8-26-15(19(21,22)23)14(18(28)31)32-13-3-10(5-24)2-12(20)4-13/h2-4,6,8,11H,7H2,1H3
InChIKeyAYVXHMOPFOPOHP-UHFFFAOYSA-N
XLogP2.79
TPSA126.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
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-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide
CID 144606017
3-chloro-5-[6-oxo-1-[[6-oxo-5-(2,2,2-trifluoroacetyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121121
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
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-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 123814223
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-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?
The IUPAC name of 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile (CID 135121173) is 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile.
What is the SMILES notation for 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?
The canonical SMILES for 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile is CC(=O)C1=NC(=O)C(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)C=N1.
What is the InChIKey of 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?
The InChIKey is AYVXHMOPFOPOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O4/c1-9(29)16-25-6-11(17(30)27-16)7-28-8-26-15(19(21,22)23)14(18(28)31)32-13-3-10(5-24)2-12(20)4-13/h2-4,6,8,11H,7H2,1H3.
What are the key properties of 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?
3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile has a molecular weight of 465.78 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 135121173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).