1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

C22H22ClFN4O4S — CID 134290583

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O
InChIInChI=1S/C22H22ClFN4O4S/c1-14-4-6-16(28-8-3-9-33(28,30)31)11-19(14)25-22-26-21(29)20(32-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29)
InChIKeyLDYNNHVWJANVFP-UHFFFAOYSA-N
MW492.96 g/mol
LogP3.68
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290583) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290583
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O
InChIInChI=1S/C22H22ClFN4O4S/c1-14-4-6-16(28-8-3-9-33(28,30)31)11-19(14)25-22-26-21(29)20(32-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29)
InChIKeyLDYNNHVWJANVFP-UHFFFAOYSA-N
XLogP3.68
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290379
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[3-(dimethylamino)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290460
1-[(3-Chloro-5-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290464
Tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate
CID 134290492
1-[(3,5-Difluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290536
2-[5-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290552
5-[[1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-1-methylquinolin-2-one
CID 134290836
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one
CID 134290840
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290841
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-ethylanilino)-5-methoxypyrimidin-4-one
CID 134290858
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290872

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290583) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is LDYNNHVWJANVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S/c1-14-4-6-16(28-8-3-9-33(28,30)31)11-19(14)25-22-26-21(29)20(32-2)13-27(22)12-15-5-7-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,26,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 492.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).