N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide

C24H21ClN8O3 — CID 136654786

IUPACN'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
SMILESCOOc1cc(Nc2nc(C)nc(Cl)n2)ccc1N/N=C(/N=N/c1ccccc1O)c1ccccc1
InChIInChI=1S/C24H21ClN8O3/c1-15-26-23(25)29-24(27-15)28-17-12-13-19(21(14-17)36-35-2)31-33-22(16-8-4-3-5-9-16)32-30-18-10-6-7-11-20(18)34/h3-14,31,34H,1-2H3,(H,26,27,28,29)/b32-30+,33-22+
InChIKeyKHWLCWIIZBJJLU-OSSGOOQOSA-N
MW504.94 g/mol
LogP5.78
Rot. Bonds8

About N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide

N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide (PubChem CID 136654786) has the molecular formula C24H21ClN8O3 and a molecular weight of 504.94 g/mol. Its IUPAC name is N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
PubChem CID136654786
Molecular FormulaC24H21ClN8O3
Molecular Weight504.94 g/mol
Exact Mass504.14
IUPAC NameN'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
SMILESCOOc1cc(Nc2nc(C)nc(Cl)n2)ccc1N/N=C(/N=N/c1ccccc1O)c1ccccc1
InChIInChI=1S/C24H21ClN8O3/c1-15-26-23(25)29-24(27-15)28-17-12-13-19(21(14-17)36-35-2)31-33-22(16-8-4-3-5-9-16)32-30-18-10-6-7-11-20(18)34/h3-14,31,34H,1-2H3,(H,26,27,28,29)/b32-30+,33-22+
InChIKeyKHWLCWIIZBJJLU-OSSGOOQOSA-N
XLogP5.78
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The IUPAC name of N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide (CID 136654786) is N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide.
What is the SMILES notation for N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The canonical SMILES for N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide is COOc1cc(Nc2nc(C)nc(Cl)n2)ccc1N/N=C(/N=N/c1ccccc1O)c1ccccc1.
What is the InChIKey of N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The InChIKey is KHWLCWIIZBJJLU-OSSGOOQOSA-N. The full InChI is InChI=1S/C24H21ClN8O3/c1-15-26-23(25)29-24(27-15)28-17-12-13-19(21(14-17)36-35-2)31-33-22(16-8-4-3-5-9-16)32-30-18-10-6-7-11-20(18)34/h3-14,31,34H,1-2H3,(H,26,27,28,29)/b32-30+,33-22+.
What are the key properties of N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide has a molecular weight of 504.94 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylperoxyanilino]-N-(2-hydroxyphenyl)iminobenzenecarboximidamide is sourced from PubChem (CID 136654786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).