2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine

C14H20Cl2N12O — CID 169095100

About 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine

2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 169095100) has the molecular formula C14H20Cl2N12O and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 169095100
• Molecular Formula: C14H20Cl2N12O
• Molecular Weight: 443.30 g/mol
• Exact Mass: 442.13
• IUPAC Name: 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine
• SMILES: COc1nc(Cl)nc(NCCCCNc2nc(Cl)nc(NCCCN=[N+]=[N-])n2)n1
• InChI: InChI=1S/C14H20Cl2N12O/c1-29-14-25-10(16)24-13(27-14)19-6-3-2-5-18-11-22-9(15)23-12(26-11)20-7-4-8-21-28-17/h2-8H2,1H3,(H,19,24,25,27)(H2,18,20,22,23,26)
• InChIKey: AJOAFUFEVSSUHP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 171.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.30
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine (CID 169095100) is 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine is COc1nc(Cl)nc(NCCCCNc2nc(Cl)nc(NCCCN=[N+]=[N-])n2)n1.

What is the InChIKey of 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is AJOAFUFEVSSUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N12O/c1-29-14-25-10(16)24-13(27-14)19-6-3-2-5-18-11-22-9(15)23-12(26-11)20-7-4-8-21-28-17/h2-8H2,1H3,(H,19,24,25,27)(H2,18,20,22,23,26).

What are the key properties of 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine?

2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 443.30 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-azidopropyl)-6-chloro-4-N-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 169095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).