4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

C12H22N12 — CID 130243747

About 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 130243747) has the molecular formula C12H22N12 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 130243747
• Molecular Formula: C12H22N12
• Molecular Weight: 334.39 g/mol
• Exact Mass: 334.21
• IUPAC Name: 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CNc1nc(NC)nc(NCCNc2nc(N)nc(N(C)C)n2)n1
• InChI: InChI=1S/C12H22N12/c1-14-8-20-9(15-2)22-11(21-8)17-6-5-16-10-18-7(13)19-12(23-10)24(3)4/h5-6H2,1-4H3,(H3,13,16,18,19,23)(H3,14,15,17,20,21,22)
• InChIKey: DOXGCJYDGJGNJW-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 154.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.39
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (CID 130243747) is 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is CNc1nc(NC)nc(NCCNc2nc(N)nc(N(C)C)n2)n1.

What is the InChIKey of 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is DOXGCJYDGJGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N12/c1-14-8-20-9(15-2)22-11(21-8)17-6-5-16-10-18-7(13)19-12(23-10)24(3)4/h5-6H2,1-4H3,(H3,13,16,18,19,23)(H3,14,15,17,20,21,22).

What are the key properties of 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 334.39 g/mol, XLogP of -0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[[4,6-bis(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 130243747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).