2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

C19H17BrClF3N2O4S — CID 173283213

IUPAC2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyGMKCHSFNBZHFRC-UHFFFAOYSA-N
MW541.77 g/mol
LogP4.24
Rot. Bonds7

About 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (PubChem CID 173283213) has the molecular formula C19H17BrClF3N2O4S and a molecular weight of 541.77 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
PubChem CID173283213
Molecular FormulaC19H17BrClF3N2O4S
Molecular Weight541.77 g/mol
Exact Mass539.97
IUPAC Name2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyGMKCHSFNBZHFRC-UHFFFAOYSA-N
XLogP4.24
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
CID 59957612
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009616
3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
CID 87261348

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (CID 173283213) is 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is CCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is GMKCHSFNBZHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate has a molecular weight of 541.77 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 173283213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).