(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione

C134H147N27O18 — CID 161202130

About (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione (PubChem CID 161202130) has the molecular formula C134H147N27O18 and a molecular weight of 2423.82 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione
• PubChem CID: 161202130
• Molecular Formula: C134H147N27O18
• Molecular Weight: 2423.82 g/mol
• Exact Mass: 2422.14
• IUPAC Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione
• SMILES: CN1C(=O)CC(=O)/C1=C/c1ccnc(N(C)CCc2ccccc2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCC(CC(=O)OC(C)(C)C)CC2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCN(c3ccccc3)CC2)n1.O=C1CC(=O)N(Cc2ccccc2)/C1=C\c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.O=C1CC(=O)N(Cc2ccccc2)/C1=C\c1ccnc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C28H27N5O4.C25H22N4O2.C21H29N5O4.C21H28N4O4.C20H21N5O2.C19H20N4O2/c34-24-16-27(35)33(18-20-4-2-1-3-5-20)23(24)15-22-8-9-29-28(30-22)32-12-10-31(11-13-32)17-21-6-7-25-26(14-21)37-19-36-25;30-23-15-24(31)29(16-18-6-2-1-3-7-18)22(23)14-21-10-12-26-25(27-21)28-13-11-19-8-4-5-9-20(19)17-28;1-21(2,3)30-20(29)23-13-14-6-9-26(10-7-14)19-22-8-5-15(24-19)11-16-17(27)12-18(28)25(16)4;1-21(2,3)29-19(28)11-14-6-9-25(10-7-14)20-22-8-5-15(23-20)12-16-17(26)13-18(27)24(16)4;1-23-17(18(26)14-19(23)27)13-15-7-8-21-20(22-15)25-11-9-24(10-12-25)16-5-3-2-4-6-16;1-22(11-9-14-6-4-3-5-7-14)19-20-10-8-15(21-19)12-16-17(24)13-18(25)23(16)2/h1-9,14-15H,10-13,16-19H2;1-10,12,14H,11,13,15-17H2;5,8,11,14H,6-7,9-10,12-13H2,1-4H3,(H,23,29);5,8,12,14H,6-7,9-11,13H2,1-4H3;2-8,13H,9-12,14H2,1H3;3-8,10,12H,9,11,13H2,1-2H3/b23-15-;22-14-;16-11-;16-12-;17-13-;16-12-
• InChIKey: UVCSTZPZTBSJEJ-DJGXPTRSSA-N
• XLogP: 13.94
• TPSA: 487.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.82
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione (CID 161202130) is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione is CN1C(=O)CC(=O)/C1=C/c1ccnc(N(C)CCc2ccccc2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCC(CC(=O)OC(C)(C)C)CC2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1.CN1C(=O)CC(=O)/C1=C/c1ccnc(N2CCN(c3ccccc3)CC2)n1.O=C1CC(=O)N(Cc2ccccc2)/C1=C\c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.O=C1CC(=O)N(Cc2ccccc2)/C1=C\c1ccnc(N2CCc3ccccc3C2)n1.

What is the InChIKey of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?

The InChIKey is UVCSTZPZTBSJEJ-DJGXPTRSSA-N. The full InChI is InChI=1S/C28H27N5O4.C25H22N4O2.C21H29N5O4.C21H28N4O4.C20H21N5O2.C19H20N4O2/c34-24-16-27(35)33(18-20-4-2-1-3-5-20)23(24)15-22-8-9-29-28(30-22)32-12-10-31(11-13-32)17-21-6-7-25-26(14-21)37-19-36-25;30-23-15-24(31)29(16-18-6-2-1-3-7-18)22(23)14-21-10-12-26-25(27-21)28-13-11-19-8-4-5-9-20(19)17-28;1-21(2,3)30-20(29)23-13-14-6-9-26(10-7-14)19-22-8-5-15(24-19)11-16-17(27)12-18(28)25(16)4;1-21(2,3)29-19(28)11-14-6-9-25(10-7-14)20-22-8-5-15(23-20)12-16-17(26)13-18(27)24(16)4;1-23-17(18(26)14-19(23)27)13-15-7-8-21-20(22-15)25-11-9-24(10-12-25)16-5-3-2-4-6-16;1-22(11-9-14-6-4-3-5-7-14)19-20-10-8-15(21-19)12-16-17(24)13-18(25)23(16)2/h1-9,14-15H,10-13,16-19H2;1-10,12,14H,11,13,15-17H2;5,8,11,14H,6-7,9-10,12-13H2,1-4H3,(H,23,29);5,8,12,14H,6-7,9-11,13H2,1-4H3;2-8,13H,9-12,14H2,1H3;3-8,10,12H,9,11,13H2,1-2H3/b23-15-;22-14-;16-11-;16-12-;17-13-;16-12-.

What are the key properties of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione?

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione has a molecular weight of 2423.82 g/mol, XLogP of 13.94, 26 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1-benzylpyrrolidine-2,4-dione;(5Z)-1-benzyl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;tert-butyl 2-[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl N-[[1-[4-[(Z)-(1-methyl-3,5-dioxopyrrolidin-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate;(5Z)-1-methyl-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione;(5Z)-1-methyl-5-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 161202130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).