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

C19H20BrN7O2 — CID 135909213

IUPAC4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C\c2cc(Br)c(O)cc2O)n1
InChIInChI=1S/C19H20BrN7O2/c1-27(2)19-24-17(21-10-12-6-4-3-5-7-12)23-18(25-19)26-22-11-13-8-14(20)16(29)9-15(13)28/h3-9,11,28-29H,10H2,1-2H3,(H2,21,23,24,25,26)/b22-11-
InChIKeyWCWSXDTXOZZTMF-JJFYIABZSA-N
MW458.32 g/mol
LogP3.17
Rot. Bonds7

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

4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol (PubChem CID 135909213) has the molecular formula C19H20BrN7O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
PubChem CID135909213
Molecular FormulaC19H20BrN7O2
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC Name4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C\c2cc(Br)c(O)cc2O)n1
InChIInChI=1S/C19H20BrN7O2/c1-27(2)19-24-17(21-10-12-6-4-3-5-7-12)23-18(25-19)26-22-11-13-8-14(20)16(29)9-15(13)28/h3-9,11,28-29H,10H2,1-2H3,(H2,21,23,24,25,26)/b22-11-
InChIKeyWCWSXDTXOZZTMF-JJFYIABZSA-N
XLogP3.17
TPSA118.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136691673
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
CID 135531648
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 5182403
6-N-benzyl-4-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 6092695
6-N-benzyl-4-N-[(E)-benzylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 146051345
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 137088966
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]-4,6-dinitrophenol
CID 71683397
2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 135615119
2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135472465
2-[(Z)-[[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136898159
2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 42992321

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The IUPAC name of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol (CID 135909213) is 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The canonical SMILES for 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol is CN(C)c1nc(NCc2ccccc2)nc(N/N=C\c2cc(Br)c(O)cc2O)n1.
What is the InChIKey of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
The InChIKey is WCWSXDTXOZZTMF-JJFYIABZSA-N. The full InChI is InChI=1S/C19H20BrN7O2/c1-27(2)19-24-17(21-10-12-6-4-3-5-7-12)23-18(25-19)26-22-11-13-8-14(20)16(29)9-15(13)28/h3-9,11,28-29H,10H2,1-2H3,(H2,21,23,24,25,26)/b22-11-.
What are the key properties of 4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol?
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromobenzene-1,3-diol has a molecular weight of 458.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 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]-6-bromobenzene-1,3-diol is sourced from PubChem (CID 135909213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).