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

C22H24N4O4S — CID 134290216

IUPAC1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O
InChIInChI=1S/C22H24N4O4S/c1-16-9-10-18(26-11-6-12-31(26,28)29)13-19(16)23-22-24-21(27)20(30-2)15-25(22)14-17-7-4-3-5-8-17/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,23,24,27)
InChIKeyDPZKRFJHRLTYLS-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.89
Rot. Bonds6

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

1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290216) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290216
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O
InChIInChI=1S/C22H24N4O4S/c1-16-9-10-18(26-11-6-12-31(26,28)29)13-19(16)23-22-24-21(27)20(30-2)15-25(22)14-17-7-4-3-5-8-17/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,23,24,27)
InChIKeyDPZKRFJHRLTYLS-UHFFFAOYSA-N
XLogP2.89
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.89
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-[(3,5-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
2-[3-(Dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290733
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-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290915
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134291197
5-Methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134469087
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-morpholin-4-ylanilino)pyrimidin-4-one
CID 134290724
1-Benzyl-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290830

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290216) is 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc(N3CCCS3(=O)=O)ccc2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is DPZKRFJHRLTYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-9-10-18(26-11-6-12-31(26,28)29)13-19(16)23-22-24-21(27)20(30-2)15-25(22)14-17-7-4-3-5-8-17/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(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-methoxypyrimidin-4-one?
1-benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 440.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxypyrimidin-4-one is sourced from PubChem (CID 134290216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).