ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate

C30H38N4O8S — CID 162350724

About ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate

ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate (PubChem CID 162350724) has the molecular formula C30H38N4O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate
• PubChem CID: 162350724
• Molecular Formula: C30H38N4O8S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.24
• IUPAC Name: ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate
• SMILES: CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ncc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1
• InChI: InChI=1S/C30H38N4O8S/c1-7-41-43(36,37)26-12-8-22(2)18-25(26)39-16-14-38-15-17-40-28-32-20-24(21-33-28)10-9-23-11-13-27(31-19-23)34(6)29(35)42-30(3,4)5/h8-13,18-21H,7,14-17H2,1-6H3
• InChIKey: FIWSSHXDOLTACU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 139.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate?

The IUPAC name of ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate (CID 162350724) is ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate.

What is the SMILES notation for ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate?

The canonical SMILES for ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ncc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1.

What is the InChIKey of ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate?

The InChIKey is FIWSSHXDOLTACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O8S/c1-7-41-43(36,37)26-12-8-22(2)18-25(26)39-16-14-38-15-17-40-28-32-20-24(21-33-28)10-9-23-11-13-27(31-19-23)34(6)29(35)42-30(3,4)5/h8-13,18-21H,7,14-17H2,1-6H3.

What are the key properties of ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate?

ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate has a molecular weight of 614.72 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 162350724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).