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

C21H21ClN4O3S — CID 134290634

IUPAC1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/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)
InChIKeyAKTHKPIRHSATBY-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.54
Rot. Bonds5

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

1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one (PubChem CID 134290634) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one
PubChem CID134290634
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one
SMILESCc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/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)
InChIKeyAKTHKPIRHSATBY-UHFFFAOYSA-N
XLogP3.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-Chloro-1-[(3,5-difluorophenyl)methyl]-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
CID 134290780
1-Benzyl-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290216
1-Benzyl-5-fluoro-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
CID 134290211
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
CID 134290586
1-Benzyl-2-[2,4-dimethyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]-5-fluoropyrimidin-4-one
CID 145173872
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-4-one
CID 145173969
N3-benzyl-N1-(4-hydroxy-pyrimidin-2-yl)-N3,4-dimethyl-benzene-1,3-diamine
CID 59205156
(5-amino-2-methylphenyl)-benzyl-methyl-(6-oxo-1H-pyrimidin-2-yl)azanium
CID 91433560

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one (CID 134290634) is 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one is Cc1ccc(N2CCCS2(=O)=O)cc1Nc1nc(=O)c(Cl)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one?
The InChIKey is AKTHKPIRHSATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/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-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one?
1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one has a molecular weight of 444.94 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylanilino]pyrimidin-4-one is sourced from PubChem (CID 134290634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).