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

C19H11ClF3N5O4 — CID 136931315

IUPAC3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
SMILESCC(=O)c1ncc(Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C19H11ClF3N5O4/c1-8(29)16-25-7-10(17(30)28-16)4-13-26-15(19(21,22)23)14(18(31)27-13)32-12-3-9(6-24)2-11(20)5-12/h2-3,5,7H,4H2,1H3,(H,25,28,30)(H,26,27,31)
InChIKeySOPIUKQMLIXRSQ-UHFFFAOYSA-N
MW465.78 g/mol
LogP2.98
Rot. Bonds5

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

3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile (PubChem CID 136931315) has the molecular formula C19H11ClF3N5O4 and a molecular weight of 465.78 g/mol. Its IUPAC name is 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
PubChem CID136931315
Molecular FormulaC19H11ClF3N5O4
Molecular Weight465.78 g/mol
Exact Mass465.05
IUPAC Name3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
SMILESCC(=O)c1ncc(Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C19H11ClF3N5O4/c1-8(29)16-25-7-10(17(30)28-16)4-13-26-15(19(21,22)23)14(18(31)27-13)32-12-3-9(6-24)2-11(20)5-12/h2-3,5,7H,4H2,1H3,(H,25,28,30)(H,26,27,31)
InChIKeySOPIUKQMLIXRSQ-UHFFFAOYSA-N
XLogP2.98
TPSA141.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931249
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-[[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-[[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-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-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-[(4-acetyl-2-oxo-1H-pyridin-3-yl)oxy]-5-chlorobenzonitrile
CID 58460041
3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 123849937
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-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile (CID 136931315) is 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile is CC(=O)c1ncc(Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)c(=O)[nH]1.
What is the InChIKey of 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
The InChIKey is SOPIUKQMLIXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O4/c1-8(29)16-25-7-10(17(30)28-16)4-13-26-15(19(21,22)23)14(18(31)27-13)32-12-3-9(6-24)2-11(20)5-12/h2-3,5,7H,4H2,1H3,(H,25,28,30)(H,26,27,31).
What are the key properties of 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile?
3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile has a molecular weight of 465.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-acetyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 136931315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).