4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine

C10H13Cl2N9S2 — CID 59815925

About 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine

4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine (PubChem CID 59815925) has the molecular formula C10H13Cl2N9S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine
• PubChem CID: 59815925
• Molecular Formula: C10H13Cl2N9S2
• Molecular Weight: 396.33 g/mol
• Exact Mass: 395.02
• IUPAC Name: 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine
• SMILES: [2H]Nc1nc(Cl)nc(SCCNCCSc2nc(Cl)nc(N[2H])n2)n1
• InChI: InChI=1S/C10H13Cl2N9S2/c11-5-16-7(13)20-9(18-5)22-3-1-15-2-4-23-10-19-6(12)17-8(14)21-10/h15H,1-4H2,(H2,13,16,18,20)(H2,14,17,19,21)/i/hD2
• InChIKey: QOGOIODUZNYVKX-ZSJDYOACSA-N
• XLogP: 1.00
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.33
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
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 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine?

The IUPAC name of 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine (CID 59815925) is 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine?

The canonical SMILES for 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine is [2H]Nc1nc(Cl)nc(SCCNCCSc2nc(Cl)nc(N[2H])n2)n1.

What is the InChIKey of 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine?

The InChIKey is QOGOIODUZNYVKX-ZSJDYOACSA-N. The full InChI is InChI=1S/C10H13Cl2N9S2/c11-5-16-7(13)20-9(18-5)22-3-1-15-2-4-23-10-19-6(12)17-8(14)21-10/h15H,1-4H2,(H2,13,16,18,20)(H2,14,17,19,21)/i/hD2.

What are the key properties of 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine?

4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine has a molecular weight of 396.33 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[2-[2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]ethylamino]ethylsulfanyl]-N-deuterio-1,3,5-triazin-2-amine is sourced from PubChem (CID 59815925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).