[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

C19H17ClF3N3O5 — CID 146323955

IUPAC[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
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc2Cl)=NO1
InChIInChI=1S/C19H17ClF3N3O5/c1-10(27)30-9-18(2)8-14(24-31-18)12-6-11(4-5-13(12)20)26-16(28)7-15(19(21,22)23)25(3)17(26)29/h4-7H,8-9H2,1-3H3
InChIKeyBZFRARRQFOSCTH-UHFFFAOYSA-N
MW459.81 g/mol
LogP2.65
Rot. Bonds4

About [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

[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 (PubChem CID 146323955) has the molecular formula C19H17ClF3N3O5 and a molecular weight of 459.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146323955
Molecular FormulaC19H17ClF3N3O5
Molecular Weight459.81 g/mol
Exact Mass459.08
IUPAC Name[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
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc2Cl)=NO1
InChIInChI=1S/C19H17ClF3N3O5/c1-10(27)30-9-18(2)8-14(24-31-18)12-6-11(4-5-13(12)20)26-16(28)7-15(19(21,22)23)25(3)17(26)29/h4-7H,8-9H2,1-3H3
InChIKeyBZFRARRQFOSCTH-UHFFFAOYSA-N
XLogP2.65
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-Chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate
CID 22131516
3-[4-Chloro-3-(2-chloro-3-prop-2-enoxyiminobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 53721353
2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate
CID 54302484
[C-[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethenyl]-N-methoxycarbonimidoyl] acetate
CID 54466622
3-[4-Chloro-3-(5,6-dihydro-1,4,2-dioxazin-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 68409038
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-[4-chloro-3-[(Z,3E)-2-chloro-3-[(E)-prop-1-enoxy]iminobut-1-enyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 141587702
[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-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 145100271
3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100274

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc2Cl)=NO1.
What is the InChIKey of [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?
The InChIKey is BZFRARRQFOSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5/c1-10(27)30-9-18(2)8-14(24-31-18)12-6-11(4-5-13(12)20)26-16(28)7-15(19(21,22)23)25(3)17(26)29/h4-7H,8-9H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 459.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).