2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

C21H20F2N4O3S — CID 134290552

IUPAC2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-14-3-8-17(27-9-2-10-31(27,29)30)11-19(14)24-21-25-20(28)18(23)13-26(21)12-15-4-6-16(22)7-5-15/h3-8,11,13H,2,9-10,12H2,1H3,(H,24,25,28)
InChIKeyLRYFJTRLUFOBGT-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.16
Rot. Bonds5

About 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290552) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290552
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-14-3-8-17(27-9-2-10-31(27,29)30)11-19(14)24-21-25-20(28)18(23)13-26(21)12-15-4-6-16(22)7-5-15/h3-8,11,13H,2,9-10,12H2,1H3,(H,24,25,28)
InChIKeyLRYFJTRLUFOBGT-UHFFFAOYSA-N
XLogP3.16
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
CID 134290215
1-[(3,5-Difluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290536
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290583
5-Chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290780
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290872
2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290999
1-[(3,5-difluorophenyl)methyl]-2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoropyrimidin-4-one
CID 134291129
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291258
2-[5-(2-Azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291436
1-Benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290216
1-Benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one
CID 134290634
1-(5-(1,1-Dioxidoisothiazolidin-2-yl)-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 30374953

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (CID 134290552) is 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is LRYFJTRLUFOBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-14-3-8-17(27-9-2-10-31(27,29)30)11-19(14)24-21-25-20(28)18(23)13-26(21)12-15-4-6-16(22)7-5-15/h3-8,11,13H,2,9-10,12H2,1H3,(H,24,25,28).
What are the key properties of 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 446.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).