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

C19H18Cl2F4N2O4 — CID 22131516

IUPAC[3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2F4N2O4/c1-9(28)31-18(2,3)14(21)6-10-5-13(12(22)7-11(10)20)27-16(29)8-15(19(23,24)25)26(4)17(27)30/h5,7-8,14H,6H2,1-4H3
InChIKeyJQBSFSYADPTRBW-UHFFFAOYSA-N
MW485.26 g/mol
LogP3.84
Rot. Bonds5

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

[3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate (PubChem CID 22131516) has the molecular formula C19H18Cl2F4N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate
PubChem CID22131516
Molecular FormulaC19H18Cl2F4N2O4
Molecular Weight485.26 g/mol
Exact Mass484.06
IUPAC Name[3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2F4N2O4/c1-9(28)31-18(2,3)14(21)6-10-5-13(12(22)7-11(10)20)27-16(29)8-15(19(23,24)25)26(4)17(27)30/h5,7-8,14H,6H2,1-4H3
InChIKeyJQBSFSYADPTRBW-UHFFFAOYSA-N
XLogP3.84
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate?
The IUPAC name of [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) is [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate.
What is the SMILES notation for [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate?
The canonical SMILES for [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate is CC(=O)OC(C)(C)C(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate?
The InChIKey is JQBSFSYADPTRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F4N2O4/c1-9(28)31-18(2,3)14(21)6-10-5-13(12(22)7-11(10)20)27-16(29)8-15(19(23,24)25)26(4)17(27)30/h5,7-8,14H,6H2,1-4H3.
What are the key properties of [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate?
[3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate has a molecular weight of 485.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 22131516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).