N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C88H96N14O12S5 — CID 161232922

About N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 161232922) has the molecular formula C88H96N14O12S5 and a molecular weight of 1702.16 g/mol. Its IUPAC name is N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 161232922
• Molecular Formula: C88H96N14O12S5
• Molecular Weight: 1702.16 g/mol
• Exact Mass: 1700.59
• IUPAC Name: N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: COCCOCCNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.N/C(=N\C1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1ccco1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)S1
• InChI: InChI=1S/C26H26N4O2S2.C21H22N4O3S.C21H29N3O4S.C20H19N3O3S/c31-23-14-26(32)34-24(23)13-20-8-10-27-25(30-20)12-17-4-6-19(7-5-17)28-15-21-2-1-3-22(29-21)18-9-11-33-16-18;22-21(17-2-1-9-28-17)25-14-5-3-13(4-6-14)10-19-23-8-7-15(24-19)11-18-16(26)12-20(27)29-18;1-27-10-11-28-9-8-22-16-4-2-15(3-5-16)12-20-23-7-6-17(24-20)13-19-18(25)14-21(26)29-19;24-17-13-20(25)27-18(17)12-15-5-6-21-19(22-15)11-14-1-3-16(4-2-14)23-7-9-26-10-8-23/h1-3,8-11,13,16-17,19,28H,4-7,12,14-15H2;1-2,7-9,11,13-14H,3-6,10,12H2,(H2,22,25);6-7,13,15-16,22H,2-5,8-12,14H2,1H3;1-6,12H,7-11,13H2/b24-13-;18-11-;19-13-;18-12-
• InChIKey: UYZLPBANSCIGLU-NZZSZVRNSA-N
• XLogP: 13.10
• TPSA: 359.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.16
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 161232922) is N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COCCOCCNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.N/C(=N\C1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1ccco1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)S1.

What is the InChIKey of N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is UYZLPBANSCIGLU-NZZSZVRNSA-N. The full InChI is InChI=1S/C26H26N4O2S2.C21H22N4O3S.C21H29N3O4S.C20H19N3O3S/c31-23-14-26(32)34-24(23)13-20-8-10-27-25(30-20)12-17-4-6-19(7-5-17)28-15-21-2-1-3-22(29-21)18-9-11-33-16-18;22-21(17-2-1-9-28-17)25-14-5-3-13(4-6-14)10-19-23-8-7-15(24-19)11-18-16(26)12-20(27)29-18;1-27-10-11-28-9-8-22-16-4-2-15(3-5-16)12-20-23-7-6-17(24-20)13-19-18(25)14-21(26)29-19;24-17-13-20(25)27-18(17)12-15-5-6-21-19(22-15)11-14-1-3-16(4-2-14)23-7-9-26-10-8-23/h1-3,8-11,13,16-17,19,28H,4-7,12,14-15H2;1-2,7-9,11,13-14H,3-6,10,12H2,(H2,22,25);6-7,13,15-16,22H,2-5,8-12,14H2,1H3;1-6,12H,7-11,13H2/b24-13-;18-11-;19-13-;18-12-.

What are the key properties of N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1702.16 g/mol, XLogP of 13.10, 26 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 161232922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).