2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate

C21H20ClF4N2O6S- — CID 151213582

IUPAC2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)CC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)(C(=O)[O-])C(C)C
InChIInChI=1S/C21H21ClF4N2O6S/c1-5-34-17(30)9-20(10(2)3,18(31)32)35-14-7-13(12(23)6-11(14)22)28-16(29)8-15(21(24,25)26)27(4)19(28)33/h6-8,10H,5,9H2,1-4H3,(H,31,32)/p-1
InChIKeyNKUDZAKNFRPMRX-UHFFFAOYSA-M
MW539.91 g/mol
LogP2.54
Rot. Bonds8

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate (PubChem CID 151213582) has the molecular formula C21H20ClF4N2O6S- and a molecular weight of 539.91 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate
PubChem CID151213582
Molecular FormulaC21H20ClF4N2O6S-
Molecular Weight539.91 g/mol
Exact Mass539.07
IUPAC Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)CC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)(C(=O)[O-])C(C)C
InChIInChI=1S/C21H21ClF4N2O6S/c1-5-34-17(30)9-20(10(2)3,18(31)32)35-14-7-13(12(23)6-11(14)22)28-16(29)8-15(21(24,25)26)27(4)19(28)33/h6-8,10H,5,9H2,1-4H3,(H,31,32)/p-1
InChIKeyNKUDZAKNFRPMRX-UHFFFAOYSA-M
XLogP2.54
TPSA110.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate with MolForge

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Related Compounds

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-5-ethoxy-5-oxo-2-propan-2-ylpentanoic acid
CID 150651575
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401
ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759635
4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate
CID 153392545
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate (CID 151213582) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate is CCOC(=O)CC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)(C(=O)[O-])C(C)C.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is NKUDZAKNFRPMRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21ClF4N2O6S/c1-5-34-17(30)9-20(10(2)3,18(31)32)35-14-7-13(12(23)6-11(14)22)28-16(29)8-15(21(24,25)26)27(4)19(28)33/h6-8,10H,5,9H2,1-4H3,(H,31,32)/p-1.
What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate?
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 539.91 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 151213582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).