1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one

C21H21FN4O3S — CID 134290215

IUPAC1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C21H21FN4O3S/c1-15-8-9-17(26-10-5-11-30(26,28)29)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27)
InChIKeyLAGCBKWQFNSSNI-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.02
Rot. Bonds5

About 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one

1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one (PubChem CID 134290215) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
PubChem CID134290215
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C21H21FN4O3S/c1-15-8-9-17(26-10-5-11-30(26,28)29)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27)
InChIKeyLAGCBKWQFNSSNI-UHFFFAOYSA-N
XLogP3.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291258
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-Benzyl-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290830
1-(5-(1,1-Dioxidoisothiazolidin-2-yl)-2-methylphenyl)-3-(4-fluorophenyl)urea
CID 30374953
3-[1-(Ethanesulfonyl)-2,3-dihydro-1H-indol-6-YL]-1-(3-fluorophenyl)urea
CID 46386129
1-(5-(1,1-Dioxidoisothiazolidin-2-yl)-2-methylphenyl)-3-(4-fluorobenzyl)urea
CID 30375106

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one (CID 134290215) is 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one is Cc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one?
The InChIKey is LAGCBKWQFNSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-15-8-9-17(26-10-5-11-30(26,28)29)12-19(15)23-21-24-20(27)18(22)14-25(21)13-16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,24,27).
What are the key properties of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one?
1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one has a molecular weight of 428.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).