ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate

C26H38N4O4S — CID 143199255

About ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate

ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 143199255) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate
• PubChem CID: 143199255
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate
• SMILES: [H]/N=C(\CCC)c1nc(CC)n(CCOc2ccc(SC(C)(C)C(=O)OCC)cc2)c(=O)c1NCC
• InChI: InChI=1S/C26H38N4O4S/c1-7-11-20(27)22-23(28-9-3)24(31)30(21(8-2)29-22)16-17-34-18-12-14-19(15-13-18)35-26(5,6)25(32)33-10-4/h12-15,27-28H,7-11,16-17H2,1-6H3/b27-20+
• InChIKey: KCSONPPVXNNUIJ-NHFJDJAPSA-N
• XLogP: 4.92
• TPSA: 106.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate (CID 143199255) is ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate is [H]/N=C(\CCC)c1nc(CC)n(CCOc2ccc(SC(C)(C)C(=O)OCC)cc2)c(=O)c1NCC.

What is the InChIKey of ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate?

The InChIKey is KCSONPPVXNNUIJ-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-7-11-20(27)22-23(28-9-3)24(31)30(21(8-2)29-22)16-17-34-18-12-14-19(15-13-18)35-26(5,6)25(32)33-10-4/h12-15,27-28H,7-11,16-17H2,1-6H3/b27-20+.

What are the key properties of ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate?

ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 502.68 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 143199255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).