4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C29H27N7O — CID 171978873

IUPAC4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2ccccc2c1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C29H27N7O/c1-19-13-15-25(20(2)17-19)32-28-33-27(31-22-10-5-4-6-11-22)34-29(35-28)36-30-18-24-23-12-8-7-9-21(23)14-16-26(24)37-3/h4-18H,1-3H3,(H3,31,32,33,34,35,36)/b30-18-
InChIKeyCKOREHLKOMTGPD-YKQZZPSBSA-N
MW489.58 g/mol
LogP6.58
Rot. Bonds8

About 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 171978873) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID171978873
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2ccccc2c1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C29H27N7O/c1-19-13-15-25(20(2)17-19)32-28-33-27(31-22-10-5-4-6-11-22)34-29(35-28)36-30-18-24-23-12-8-7-9-21(23)14-16-26(24)37-3/h4-18H,1-3H3,(H3,31,32,33,34,35,36)/b30-18-
InChIKeyCKOREHLKOMTGPD-YKQZZPSBSA-N
XLogP6.58
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-[(Z)-[[4-anilino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135887721
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylaniline
CID 9014704
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]naphthalen-2-amine
CID 6024957
N-(2,4-dimethylphenyl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 1272184
4-N-(2,4-dimethylphenyl)-6-N-phenyl-2-N-(1-phenylethylideneamino)-1,3,5-triazine-2,4,6-triamine
CID 78460794
4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3720446
2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 171979304
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]aniline
CID 126015225
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-[(Z)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 136833641
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169001
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 171978873) is 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is COc1ccc2ccccc2c1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccc(C)cc2C)n1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CKOREHLKOMTGPD-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H27N7O/c1-19-13-15-25(20(2)17-19)32-28-33-27(31-22-10-5-4-6-11-22)34-29(35-28)36-30-18-24-23-12-8-7-9-21(23)14-16-26(24)37-3/h4-18H,1-3H3,(H3,31,32,33,34,35,36)/b30-18-.
What are the key properties of 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 489.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 171978873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).