tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C110H136N30O19S6 — CID 159293330

About tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159293330) has the molecular formula C110H136N30O19S6 and a molecular weight of 2374.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159293330
• Molecular Formula: C110H136N30O19S6
• Molecular Weight: 2374.89 g/mol
• Exact Mass: 2372.89
• IUPAC Name: tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-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)C3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N4CCCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N4CCOCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1=O
• InChI: InChI=1S/C19H24N6O4S.C19H25N5O4S.C19H24N4O4S.C18H23N5O3S.C18H23N5O2S.C17H17N5O2S/c1-22-17(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;1-19(2,3)28-17(26)24-9-5-8-23(10-11-24)16-20-7-6-13(21-16)12-14-15(25)22(4)18(27)29-14;1-19(2,3)27-15(24)9-12-6-8-23(11-12)17-20-7-5-13(21-17)10-14-16(25)22(4)18(26)28-14;1-21-16(24)15(27-18(21)25)12-13-2-5-19-17(20-13)23-6-3-14(4-7-23)22-8-10-26-11-9-22;1-21-16(24)15(26-18(21)25)12-13-4-7-19-17(20-13)23-10-5-14(6-11-23)22-8-2-3-9-22;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/h2-3,12H,4-11,13H2,1H3;6-7,12H,5,8-11H2,1-4H3;5,7,10,12H,6,8-9,11H2,1-4H3;2,5,12,14H,3-4,6-11H2,1H3;4,7,12,14H,2-3,5-6,8-11H2,1H3;3-6,8-9,11H,7,10H2,1-2H3
• InChIKey: LAKCDGYSVOLJGS-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 515.62 Ų
• H-Bond Acceptors: 47
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.89
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	47

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 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159293330) is tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-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)C3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N4CCCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N4CCOCC4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCCN(C(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)C1=O.

What is the InChIKey of tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LAKCDGYSVOLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S.C19H25N5O4S.C19H24N4O4S.C18H23N5O3S.C18H23N5O2S.C17H17N5O2S/c1-22-17(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;1-19(2,3)28-17(26)24-9-5-8-23(10-11-24)16-20-7-6-13(21-16)12-14-15(25)22(4)18(27)29-14;1-19(2,3)27-15(24)9-12-6-8-23(11-12)17-20-7-5-13(21-17)10-14-16(25)22(4)18(26)28-14;1-21-16(24)15(27-18(21)25)12-13-2-5-19-17(20-13)23-6-3-14(4-7-23)22-8-10-26-11-9-22;1-21-16(24)15(26-18(21)25)12-13-4-7-19-17(20-13)23-10-5-14(6-11-23)22-8-2-3-9-22;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/h2-3,12H,4-11,13H2,1H3;6-7,12H,5,8-11H2,1-4H3;5,7,10,12H,6,8-9,11H2,1-4H3;2,5,12,14H,3-4,6-11H2,1H3;4,7,12,14H,2-3,5-6,8-11H2,1H3;3-6,8-9,11H,7,10H2,1-2H3.

What are the key properties of tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2374.89 g/mol, XLogP of 11.28, 21 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]acetate;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-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159293330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).