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

C24H22N8O4 — CID 56697815

IUPAC2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C24H22N8O4/c1-35-20-13-8-16(14-21(20)36-2)15-25-31-24-29-22(26-17-6-4-3-5-7-17)28-23(30-24)27-18-9-11-19(12-10-18)32(33)34/h3-15H,1-2H3,(H3,26,27,28,29,30,31)/b25-15+
InChIKeyDODYLQRGDDZYEQ-MFKUBSTISA-N
MW486.49 g/mol
LogP4.73
Rot. Bonds10

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

2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 56697815) has the molecular formula C24H22N8O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID56697815
Molecular FormulaC24H22N8O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C24H22N8O4/c1-35-20-13-8-16(14-21(20)36-2)15-25-31-24-29-22(26-17-6-4-3-5-7-17)28-23(30-24)27-18-9-11-19(12-10-18)32(33)34/h3-15H,1-2H3,(H3,26,27,28,29,30,31)/b25-15+
InChIKeyDODYLQRGDDZYEQ-MFKUBSTISA-N
XLogP4.73
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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Related Compounds

4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6138779
2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171979391

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 56697815) is 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC.
What is the InChIKey of 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DODYLQRGDDZYEQ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N8O4/c1-35-20-13-8-16(14-21(20)36-2)15-25-31-24-29-22(26-17-6-4-3-5-7-17)28-23(30-24)27-18-9-11-19(12-10-18)32(33)34/h3-15H,1-2H3,(H3,26,27,28,29,30,31)/b25-15+.
What are the key properties of 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 486.49 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56697815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).