4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine

C23H21N9O2 — CID 6229337

IUPAC4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N/N=C\c3ccncc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C23H21N9O2/c1-15-3-4-19(13-16(15)2)27-22-28-21(26-18-5-7-20(8-6-18)32(33)34)29-23(30-22)31-25-14-17-9-11-24-12-10-17/h3-14H,1-2H3,(H3,26,27,28,29,30,31)/b25-14-
InChIKeyJEXINCTVQRQZJA-QFEZKATASA-N
MW455.48 g/mol
LogP4.72
Rot. Bonds8

About 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine

4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 6229337) has the molecular formula C23H21N9O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID6229337
Molecular FormulaC23H21N9O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N/N=C\c3ccncc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C23H21N9O2/c1-15-3-4-19(13-16(15)2)27-22-28-21(26-18-5-7-20(8-6-18)32(33)34)29-23(30-22)31-25-14-17-9-11-24-12-10-17/h3-14H,1-2H3,(H3,26,27,28,29,30,31)/b25-14-
InChIKeyJEXINCTVQRQZJA-QFEZKATASA-N
XLogP4.72
TPSA143.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3877887
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
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
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-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 10116367
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
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
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4668408
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 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) is 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine is Cc1ccc(Nc2nc(N/N=C\c3ccncc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JEXINCTVQRQZJA-QFEZKATASA-N. The full InChI is InChI=1S/C23H21N9O2/c1-15-3-4-19(13-16(15)2)27-22-28-21(26-18-5-7-20(8-6-18)32(33)34)29-23(30-22)31-25-14-17-9-11-24-12-10-17/h3-14H,1-2H3,(H3,26,27,28,29,30,31)/b25-14-.
What are the key properties of 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 455.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6229337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).