4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C24H21IN8O2 — CID 3877887

IUPAC4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NN=Cc3ccccc3I)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C24H21IN8O2/c1-15-7-8-19(13-16(15)2)28-23-29-22(27-18-9-11-20(12-10-18)33(34)35)30-24(31-23)32-26-14-17-5-3-4-6-21(17)25/h3-14H,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyPTYQVYFMCKVHFI-UHFFFAOYSA-N
MW580.39 g/mol
LogP5.93
Rot. Bonds8

About 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3877887) has the molecular formula C24H21IN8O2 and a molecular weight of 580.39 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3877887
Molecular FormulaC24H21IN8O2
Molecular Weight580.39 g/mol
Exact Mass580.08
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NN=Cc3ccccc3I)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C24H21IN8O2/c1-15-7-8-19(13-16(15)2)28-23-29-22(27-18-9-11-20(12-10-18)33(34)35)30-24(31-23)32-26-14-17-5-3-4-6-21(17)25/h3-14H,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyPTYQVYFMCKVHFI-UHFFFAOYSA-N
XLogP5.93
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.39
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 6229337
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6229336
4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5165484
3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22547847
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
4-N-(3,4-dimethylphenyl)-2-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 118986216
2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6299825
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479360
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 3877887) is 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccc(Nc2nc(NN=Cc3ccccc3I)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PTYQVYFMCKVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN8O2/c1-15-7-8-19(13-16(15)2)28-23-29-22(27-18-9-11-20(12-10-18)33(34)35)30-24(31-23)32-26-14-17-5-3-4-6-21(17)25/h3-14H,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 580.39 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3877887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).