tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C25H36Cl2N6O6 — CID 126653249

About tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 126653249) has the molecular formula C25H36Cl2N6O6 and a molecular weight of 587.51 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• PubChem CID: 126653249
• Molecular Formula: C25H36Cl2N6O6
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.21
• IUPAC Name: tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• SMILES: COCCOCCOCCOc1cc(Cl)c(Cl)c(-c2nnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2N)c1
• InChI: InChI=1S/C25H36Cl2N6O6/c1-25(2,3)39-24(34)33-7-5-32(6-8-33)23-29-22(28)21(30-31-23)18-15-17(16-19(26)20(18)27)38-14-13-37-12-11-36-10-9-35-4/h15-16H,5-14H2,1-4H3,(H2,28,29,31)
• InChIKey: QIQGERYSTDCZAV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 134.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 126653249) is tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is COCCOCCOCCOc1cc(Cl)c(Cl)c(-c2nnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2N)c1.

What is the InChIKey of tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?

The InChIKey is QIQGERYSTDCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl2N6O6/c1-25(2,3)39-24(34)33-7-5-32(6-8-33)23-29-22(28)21(30-31-23)18-15-17(16-19(26)20(18)27)38-14-13-37-12-11-36-10-9-35-4/h15-16H,5-14H2,1-4H3,(H2,28,29,31).

What are the key properties of tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 587.51 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-amino-6-[2,3-dichloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126653249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).