2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C22H23BrClN7O2 — CID 3095433

IUPAC2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCc1ccc(C)c(Nc2nc(NN=Cc3cc(Cl)cc(Br)c3O)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H23BrClN7O2/c1-13-3-4-14(2)18(9-13)26-20-27-21(29-22(28-20)31-5-7-33-8-6-31)30-25-12-15-10-16(24)11-17(23)19(15)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyABLNEHVUYAAQMR-UHFFFAOYSA-N
MW532.83 g/mol
LogP4.64
Rot. Bonds6

About 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3095433) has the molecular formula C22H23BrClN7O2 and a molecular weight of 532.83 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3095433
Molecular FormulaC22H23BrClN7O2
Molecular Weight532.83 g/mol
Exact Mass531.08
IUPAC Name2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCc1ccc(C)c(Nc2nc(NN=Cc3cc(Cl)cc(Br)c3O)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H23BrClN7O2/c1-13-3-4-14(2)18(9-13)26-20-27-21(29-22(28-20)31-5-7-33-8-6-31)30-25-12-15-10-16(24)11-17(23)19(15)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyABLNEHVUYAAQMR-UHFFFAOYSA-N
XLogP4.64
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135536606
2-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3098991
acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 146051337
4-bromo-2-[(Z)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136720904
4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 2857720
2-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3098999
2-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962128
4-bromo-2-[(Z)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135820602
4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 137089064
2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 135515693
2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135509022
4-chloro-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 3732346

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3095433) is 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(C)c(Nc2nc(NN=Cc3cc(Cl)cc(Br)c3O)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is ABLNEHVUYAAQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN7O2/c1-13-3-4-14(2)18(9-13)26-20-27-21(29-22(28-20)31-5-7-33-8-6-31)30-25-12-15-10-16(24)11-17(23)19(15)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 532.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3095433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).