4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C25H24N8O2 — CID 46501140

IUPAC4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESC/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N8O2/c1-16-9-14-22(17(2)15-16)27-24-28-23(26-20-7-5-4-6-8-20)29-25(30-24)32-31-18(3)19-10-12-21(13-11-19)33(34)35/h4-15H,1-3H3,(H3,26,27,28,29,30,32)/b31-18+
InChIKeyAPILYRAATCLJGX-FDAWAROLSA-N
MW468.52 g/mol
LogP5.72
Rot. Bonds8

About 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46501140) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46501140
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESC/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N8O2/c1-16-9-14-22(17(2)15-16)27-24-28-23(26-20-7-5-4-6-8-20)29-25(30-24)32-31-18(3)19-10-12-21(13-11-19)33(34)35/h4-15H,1-3H3,(H3,26,27,28,29,30,32)/b31-18+
InChIKeyAPILYRAATCLJGX-FDAWAROLSA-N
XLogP5.72
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46501140) is 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is C/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is APILYRAATCLJGX-FDAWAROLSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-16-9-14-22(17(2)15-16)27-24-28-23(26-20-7-5-4-6-8-20)29-25(30-24)32-31-18(3)19-10-12-21(13-11-19)33(34)35/h4-15H,1-3H3,(H3,26,27,28,29,30,32)/b31-18+.
What are the key properties of 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 468.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-2-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46501140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).