2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H22N8O4 — CID 135439746

IUPAC2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O
InChIInChI=1S/C21H22N8O4/c1-33-17-6-4-5-14(18(17)30)13-22-27-20-24-19(25-21(26-20)28-11-2-3-12-28)23-15-7-9-16(10-8-15)29(31)32/h4-10,13,30H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)/b22-13+
InChIKeyANFFIQNEFKVPRN-LPYMAVHISA-N
MW450.46 g/mol
LogP3.28
Rot. Bonds8

About 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135439746) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135439746
Molecular FormulaC21H22N8O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O
InChIInChI=1S/C21H22N8O4/c1-33-17-6-4-5-14(18(17)30)13-22-27-20-24-19(25-21(26-20)28-11-2-3-12-28)23-15-7-9-16(10-8-15)29(31)32/h4-10,13,30H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)/b22-13+
InChIKeyANFFIQNEFKVPRN-LPYMAVHISA-N
XLogP3.28
TPSA150.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479358
2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4320814
2-N-[(3,4-dimethoxyphenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4355111
2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 5030658
2-hydroxy-3-methoxybenzaldehyde [4-anilino-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazone
CID 135490278
1,3-Benzodioxole-5-carbaldehyde [4-{4-nitroanilino}-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
CID 6277776
2-N-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 2848637
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazono]methyl]-6-methoxy-4-nitro-phenol
CID 135411860
2-[(E)-[[4-[(4-fluorophenyl)methylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 177644413
3-[[[4-(4-Nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3413469
2-[(E)-[[4,6-bis(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 177642931
3-Methoxy-4-[(2-nitrobenzyl)oxy]benzaldehyde (4,6-dianilino-1,3,5-triazin-2-yl)hydrazone
CID 5339837

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135439746) is 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O.
What is the InChIKey of 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is ANFFIQNEFKVPRN-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N8O4/c1-33-17-6-4-5-14(18(17)30)13-22-27-20-24-19(25-21(26-20)28-11-2-3-12-28)23-15-7-9-16(10-8-15)29(31)32/h4-10,13,30H,2-3,11-12H2,1H3,(H2,23,24,25,26,27)/b22-13+.
What are the key properties of 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 450.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135439746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).