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

C22H21ClF4N2O5S2 — CID 153392561

IUPACmethyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(=O)C(C)Sc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)CC1
InChIInChI=1S/C22H21ClF4N2O5S2/c1-11(19(32)35-10-21(4-5-21)9-18(31)34-3)36-15-7-14(13(24)6-12(15)23)29-17(30)8-16(22(25,26)27)28(2)20(29)33/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyNYSILTQKYFNIDR-UHFFFAOYSA-N
MW569.00 g/mol
LogP4.43
Rot. Bonds8

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

methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 153392561) has the molecular formula C22H21ClF4N2O5S2 and a molecular weight of 569.00 g/mol. Its IUPAC name is methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
PubChem CID153392561
Molecular FormulaC22H21ClF4N2O5S2
Molecular Weight569.00 g/mol
Exact Mass568.05
IUPAC Namemethyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(=O)C(C)Sc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)CC1
InChIInChI=1S/C22H21ClF4N2O5S2/c1-11(19(32)35-10-21(4-5-21)9-18(31)34-3)36-15-7-14(13(24)6-12(15)23)29-17(30)8-16(22(25,26)27)28(2)20(29)33/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyNYSILTQKYFNIDR-UHFFFAOYSA-N
XLogP4.43
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.00
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607549
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide
CID 150440332
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
CID 67295719
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401
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
benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate
CID 142732800
methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
CID 170732571
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate (CID 153392561) is methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(=O)C(C)Sc2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)CC1.
What is the InChIKey of methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NYSILTQKYFNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O5S2/c1-11(19(32)35-10-21(4-5-21)9-18(31)34-3)36-15-7-14(13(24)6-12(15)23)29-17(30)8-16(22(25,26)27)28(2)20(29)33/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 569.00 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 153392561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).