(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide

C25H34N8O3S — CID 145172401

About (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide

(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide (PubChem CID 145172401) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide
• PubChem CID: 145172401
• Molecular Formula: C25H34N8O3S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.25
• IUPAC Name: (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide
• SMILES: C=N/C=C(\C=N\CCN(C)c1nc(-c2ccc(CCCC)s2)nc(N2CCOCC2)c1N=C)C(=O)NO
• InChI: InChI=1S/C25H34N8O3S/c1-5-6-7-19-8-9-20(37-19)22-29-23(21(27-3)24(30-22)33-12-14-36-15-13-33)32(4)11-10-28-17-18(16-26-2)25(34)31-35/h8-9,16-17,35H,2-3,5-7,10-15H2,1,4H3,(H,31,34)/b18-16+,28-17+
• InChIKey: LRIBXXUHGXGRMO-SESODYGISA-N
• XLogP: 3.31
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?

The IUPAC name of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide (CID 145172401) is (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide.

What is the SMILES notation for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?

The canonical SMILES for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide is C=N/C=C(\C=N\CCN(C)c1nc(-c2ccc(CCCC)s2)nc(N2CCOCC2)c1N=C)C(=O)NO.

What is the InChIKey of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?

The InChIKey is LRIBXXUHGXGRMO-SESODYGISA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-5-6-7-19-8-9-20(37-19)22-29-23(21(27-3)24(30-22)33-12-14-36-15-13-33)32(4)11-10-28-17-18(16-26-2)25(34)31-35/h8-9,16-17,35H,2-3,5-7,10-15H2,1,4H3,(H,31,34)/b18-16+,28-17+.

What are the key properties of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?

(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide has a molecular weight of 526.67 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide is sourced from PubChem (CID 145172401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).