2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine

C21H28N8O2+2 — CID 2716885

About 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine

2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2716885) has the molecular formula C21H28N8O2+2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 2716885
• Molecular Formula: C21H28N8O2+2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.23
• IUPAC Name: 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(OC)c(Nc2nc(N)nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)n2)c1
• InChI: InChI=1S/C21H26N8O2/c1-30-15-6-7-17(31-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)/p+2
• InChIKey: ZIZBTCVPHCTWCA-UHFFFAOYSA-P
• XLogP: -0.07
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 2716885) is 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine is COc1ccc(OC)c(Nc2nc(N)nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)n2)c1.

What is the InChIKey of 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is ZIZBTCVPHCTWCA-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N8O2/c1-30-15-6-7-17(31-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)/p+2.

What are the key properties of 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine?

2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 424.51 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2716885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).