[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

C18H15ClF3N3O5 — CID 146323954

IUPAC[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)ccc2Cl)=NO1
InChIInChI=1S/C18H15ClF3N3O5/c1-9(26)29-8-17(2)7-13(24-30-17)11-5-10(3-4-12(11)19)25-15(27)6-14(18(20,21)22)23-16(25)28/h3-6H,7-8H2,1-2H3,(H,23,28)
InChIKeyLPUMKRKDJXINLC-UHFFFAOYSA-N
MW445.78 g/mol
LogP2.64
Rot. Bonds4

About [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (PubChem CID 146323954) has the molecular formula C18H15ClF3N3O5 and a molecular weight of 445.78 g/mol. Its IUPAC name is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
PubChem CID146323954
Molecular FormulaC18H15ClF3N3O5
Molecular Weight445.78 g/mol
Exact Mass445.07
IUPAC Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)ccc2Cl)=NO1
InChIInChI=1S/C18H15ClF3N3O5/c1-9(26)29-8-17(2)7-13(24-30-17)11-5-10(3-4-12(11)19)25-15(27)6-14(18(20,21)22)23-16(25)28/h3-6H,7-8H2,1-2H3,(H,23,28)
InChIKeyLPUMKRKDJXINLC-UHFFFAOYSA-N
XLogP2.64
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 140893800
[3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 141449763
ethyl 2-[(E)-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]methylideneamino]oxyacetate
CID 141583555
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100269
3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100281
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100283
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100290
methyl 2-[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]acetate
CID 146310860
3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 146310862
Isoxafenacil
CID 146323887
[3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 146323955
3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one
CID 146323956

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (CID 146323954) is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)ccc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is LPUMKRKDJXINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O5/c1-9(26)29-8-17(2)7-13(24-30-17)11-5-10(3-4-12(11)19)25-15(27)6-14(18(20,21)22)23-16(25)28/h3-6H,7-8H2,1-2H3,(H,23,28).
What are the key properties of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 445.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 146323954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).