1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione

C22H17F3N4O5 — CID 136954097

IUPAC1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2cc(-c3noc(=O)[nH]3)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H17F3N4O5/c1-12-13(4-3-5-17(12)22(23,24)25)10-29-19(30)16(18-26-20(31)34-27-18)11-28(21(29)32)14-6-8-15(33-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,27,31)
InChIKeyJCIZUSYDRMFTDE-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.73
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione

1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione (PubChem CID 136954097) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
PubChem CID136954097
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2cc(-c3noc(=O)[nH]3)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H17F3N4O5/c1-12-13(4-3-5-17(12)22(23,24)25)10-29-19(30)16(18-26-20(31)34-27-18)11-28(21(29)32)14-6-8-15(33-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,27,31)
InChIKeyJCIZUSYDRMFTDE-UHFFFAOYSA-N
XLogP2.73
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione (CID 136954097) is 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione is COc1ccc(-n2cc(-c3noc(=O)[nH]3)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione?
The InChIKey is JCIZUSYDRMFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-12-13(4-3-5-17(12)22(23,24)25)10-29-19(30)16(18-26-20(31)34-27-18)11-28(21(29)32)14-6-8-15(33-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,26,27,31).
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione?
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione has a molecular weight of 474.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 136954097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).