4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol

C20H22BrN7O2 — CID 137088966

IUPAC4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N\Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(Br)c1O
InChIInChI=1S/C20H22BrN7O2/c1-28(2)20-25-18(22-11-13-7-5-4-6-8-13)24-19(26-20)27-23-12-14-9-15(21)17(29)16(10-14)30-3/h4-10,12,29H,11H2,1-3H3,(H2,22,24,25,26,27)/b23-12-
InChIKeyOWAKBSNAUZRAJT-FMCGGJTJSA-N
MW472.35 g/mol
LogP3.47
Rot. Bonds8

About 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol

4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (PubChem CID 137088966) has the molecular formula C20H22BrN7O2 and a molecular weight of 472.35 g/mol. Its IUPAC name is 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
PubChem CID137088966
Molecular FormulaC20H22BrN7O2
Molecular Weight472.35 g/mol
Exact Mass471.10
IUPAC Name4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(/C=N\Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(Br)c1O
InChIInChI=1S/C20H22BrN7O2/c1-28(2)20-25-18(22-11-13-7-5-4-6-8-13)24-19(26-20)27-23-12-14-9-15(21)17(29)16(10-14)30-3/h4-10,12,29H,11H2,1-3H3,(H2,22,24,25,26,27)/b23-12-
InChIKeyOWAKBSNAUZRAJT-FMCGGJTJSA-N
XLogP3.47
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
CID 135909213
6-N-benzyl-4-N-[(E)-benzylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 146051345
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 5182403
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136691673
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 4532267
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
CID 135531648
6-N-benzyl-4-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 6092695
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 71683397
2-bromo-6-methoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031249
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
2-bromo-4-[(Z)-[(4-chlorophenyl)methylhydrazinylidene]methyl]-6-methoxyphenol
CID 137075508

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (CID 137088966) is 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is COc1cc(/C=N\Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(Br)c1O.
What is the InChIKey of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?
The InChIKey is OWAKBSNAUZRAJT-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H22BrN7O2/c1-28(2)20-25-18(22-11-13-7-5-4-6-8-13)24-19(26-20)27-23-12-14-9-15(21)17(29)16(10-14)30-3/h4-10,12,29H,11H2,1-3H3,(H2,22,24,25,26,27)/b23-12-.
What are the key properties of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol has a molecular weight of 472.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 137088966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).