tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C106H118N30O16S6 — CID 159509496

About tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159509496) has the molecular formula C106H118N30O16S6 and a molecular weight of 2260.71 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159509496
• Molecular Formula: C106H118N30O16S6
• Molecular Weight: 2260.71 g/mol
• Exact Mass: 2258.77
• IUPAC Name: tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN1C(=O)SC(=Cc2ccnc(N(C)CCc3ccccn3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(CC(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCc4ccccc4C3)n2)C1=O.CN1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1
• InChI: InChI=1S/C20H26N4O4S.C19H24N6O4S.C18H18N6O2S.C18H16N4O2S.C17H17N5O2S.C14H17N5O2S/c1-20(2,3)28-16(25)11-13-6-9-24(10-7-13)18-21-8-5-14(22-18)12-15-17(26)23(4)19(27)29-15;1-22-17(27)15(30-19(22)28)12-14-2-3-20-18(21-14)25-6-4-23(5-7-25)13-16(26)24-8-10-29-11-9-24;1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14;1-21-16(23)15(25-18(21)24)10-14-6-8-19-17(20-14)22-9-7-12-4-2-3-5-13(12)11-22;1-21(10-7-12-5-3-4-8-18-12)16-19-9-6-13(20-16)11-14-15(23)22(2)17(24)25-14;1-17-5-7-19(8-6-17)13-15-4-3-10(16-13)9-11-12(20)18(2)14(21)22-11/h5,8,12-13H,6-7,9-11H2,1-4H3;2-3,12H,4-11,13H2,1H3;2-7,12H,8-11H2,1H3;2-6,8,10H,7,9,11H2,1H3;3-6,8-9,11H,7,10H2,1-2H3;3-4,9H,5-8H2,1-2H3
• InChIKey: MAKLQFRZFFGIMS-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 489.74 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 20
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.71
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159509496) is tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)SC(=Cc2ccnc(N(C)CCc3ccccn3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(CC(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCc4ccccc4C3)n2)C1=O.CN1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1.

What is the InChIKey of tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MAKLQFRZFFGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.C19H24N6O4S.C18H18N6O2S.C18H16N4O2S.C17H17N5O2S.C14H17N5O2S/c1-20(2,3)28-16(25)11-13-6-9-24(10-7-13)18-21-8-5-14(22-18)12-15-17(26)23(4)19(27)29-15;1-22-17(27)15(30-19(22)28)12-14-2-3-20-18(21-14)25-6-4-23(5-7-25)13-16(26)24-8-10-29-11-9-24;1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14;1-21-16(23)15(25-18(21)24)10-14-6-8-19-17(20-14)22-9-7-12-4-2-3-5-13(12)11-22;1-21(10-7-12-5-3-4-8-18-12)16-19-9-6-13(20-16)11-14-15(23)22(2)17(24)25-14;1-17-5-7-19(8-6-17)13-15-4-3-10(16-13)9-11-12(20)18(2)14(21)22-11/h5,8,12-13H,6-7,9-11H2,1-4H3;2-3,12H,4-11,13H2,1H3;2-7,12H,8-11H2,1H3;2-6,8,10H,7,9,11H2,1H3;3-6,8-9,11H,7,10H2,1-2H3;3-4,9H,5-8H2,1-2H3.

What are the key properties of tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2260.71 g/mol, XLogP of 10.90, 20 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159509496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).