6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine

C13H22N10O2 — CID 141091596

About 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine

6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 141091596) has the molecular formula C13H22N10O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 141091596
• Molecular Formula: C13H22N10O2
• Molecular Weight: 350.39 g/mol
• Exact Mass: 350.19
• IUPAC Name: 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCC(OCCc1nc(N)nc(N)n1)OCCc1nc(N)nc(N)n1
• InChI: InChI=1S/C13H22N10O2/c1-2-9(24-5-3-7-18-10(14)22-11(15)19-7)25-6-4-8-20-12(16)23-13(17)21-8/h9H,2-6H2,1H3,(H4,14,15,18,19,22)(H4,16,17,20,21,23)
• InChIKey: BWKVFAAUMPSQCG-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 199.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.39
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine (CID 141091596) is 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine is CCC(OCCc1nc(N)nc(N)n1)OCCc1nc(N)nc(N)n1.

What is the InChIKey of 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is BWKVFAAUMPSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N10O2/c1-2-9(24-5-3-7-18-10(14)22-11(15)19-7)25-6-4-8-20-12(16)23-13(17)21-8/h9H,2-6H2,1H3,(H4,14,15,18,19,22)(H4,16,17,20,21,23).

What are the key properties of 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine?

6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 350.39 g/mol, XLogP of -1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethoxy]propoxy]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 141091596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).