4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C25H28N10O3 — CID 142056786

About 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 142056786) has the molecular formula C25H28N10O3 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 142056786
• Molecular Formula: C25H28N10O3
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.23
• IUPAC Name: 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: [H]/N=C/c1cc(NNNc2ccccc2Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)ccc1N
• InChI: InChI=1S/C25H28N10O3/c1-36-21-11-17(12-22(37-2)23(21)38-3)30-24-28-14-29-25(32-24)31-19-6-4-5-7-20(19)34-35-33-16-8-9-18(27)15(10-16)13-26/h4-14,26,33-35H,27H2,1-3H3,(H2,28,29,30,31,32)/b26-13+
• InChIKey: PXQYCUOMHPRJHW-LGJNPRDNSA-N
• XLogP: 3.91
• TPSA: 176.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 142056786) is 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is [H]/N=C/c1cc(NNNc2ccccc2Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)ccc1N.

What is the InChIKey of 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is PXQYCUOMHPRJHW-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H28N10O3/c1-36-21-11-17(12-22(37-2)23(21)38-3)30-24-28-14-29-25(32-24)31-19-6-4-5-7-20(19)34-35-33-16-8-9-18(27)15(10-16)13-26/h4-14,26,33-35H,27H2,1-3H3,(H2,28,29,30,31,32)/b26-13+.

What are the key properties of 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?

4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 516.57 g/mol, XLogP of 3.91, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).