(5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C103H117N25O13S6 — CID 160826127

About (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 160826127) has the molecular formula C103H117N25O13S6 and a molecular weight of 2105.63 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 160826127
• Molecular Formula: C103H117N25O13S6
• Molecular Weight: 2105.63 g/mol
• Exact Mass: 2103.76
• IUPAC Name: (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CC(=O)CC(N)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CN(c1cc(/C=C2\SC(=O)NC2=O)nc(N2CCCCC2)n1)C1CCCNC1.NCc1cccc(CCc2nccc(/C=C3\SC(=O)CC3=O)n2)c1.N[C@@H]1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.N[C@H]1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCCCC3c3ccccc3)n2)S1
• InChI: InChI=1S/C21H21N3O2S.C19H26N6O2S.C18H17N3O2S.C17H21N5O3S.2C14H16N4O2S/c25-18-13-20(26)27-19(18)12-15-10-11-22-21(23-15)24-17-9-5-4-8-16(17)14-6-2-1-3-7-14;1-24(14-6-5-7-20-12-14)16-11-13(10-15-17(26)23-19(27)28-15)21-18(22-16)25-8-3-2-4-9-25;19-11-13-3-1-2-12(8-13)4-5-17-20-7-6-14(21-17)9-16-15(22)10-18(23)24-16;1-10(23)8-13(18)11-3-6-22(7-4-11)16-19-5-2-12(20-16)9-14-15(24)21-17(25)26-14;2*15-9-2-1-5-18(8-9)14-16-4-3-10(17-14)6-12-11(19)7-13(20)21-12/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,24);10-11,14,20H,2-9,12H2,1H3,(H,23,26,27);1-3,6-9H,4-5,10-11,19H2;2,5,9,11,13H,3-4,6-8,18H2,1H3,(H,21,24,25);2*3-4,6,9H,1-2,5,7-8,15H2/b19-12-;15-10-;16-9-;14-9-;2*12-6-/t;;;;2*9-/m....10/s1
• InChIKey: SGEPOCKXYKSPJJ-BYZXYUJUSA-N
• XLogP: 11.74
• TPSA: 544.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.63
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 160826127) is (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CC(=O)CC(N)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CN(c1cc(/C=C2\SC(=O)NC2=O)nc(N2CCCCC2)n1)C1CCCNC1.NCc1cccc(CCc2nccc(/C=C3\SC(=O)CC3=O)n2)c1.N[C@@H]1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.N[C@H]1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCCCC3c3ccccc3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is SGEPOCKXYKSPJJ-BYZXYUJUSA-N. The full InChI is InChI=1S/C21H21N3O2S.C19H26N6O2S.C18H17N3O2S.C17H21N5O3S.2C14H16N4O2S/c25-18-13-20(26)27-19(18)12-15-10-11-22-21(23-15)24-17-9-5-4-8-16(17)14-6-2-1-3-7-14;1-24(14-6-5-7-20-12-14)16-11-13(10-15-17(26)23-19(27)28-15)21-18(22-16)25-8-3-2-4-9-25;19-11-13-3-1-2-12(8-13)4-5-17-20-7-6-14(21-17)9-16-15(22)10-18(23)24-16;1-10(23)8-13(18)11-3-6-22(7-4-11)16-19-5-2-12(20-16)9-14-15(24)21-17(25)26-14;2*15-9-2-1-5-18(8-9)14-16-4-3-10(17-14)6-12-11(19)7-13(20)21-12/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,24);10-11,14,20H,2-9,12H2,1H3,(H,23,26,27);1-3,6-9H,4-5,10-11,19H2;2,5,9,11,13H,3-4,6-8,18H2,1H3,(H,21,24,25);2*3-4,6,9H,1-2,5,7-8,15H2/b19-12-;15-10-;16-9-;14-9-;2*12-6-/t;;;;2*9-/m....10/s1.

What are the key properties of (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2105.63 g/mol, XLogP of 11.74, 22 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[2-[3-(aminomethyl)phenyl]ethyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(1-amino-3-oxobutyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(3S)-3-aminopiperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[6-[methyl(piperidin-3-yl)amino]-2-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160826127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).