[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate

C23H27N7O2 — CID 177284395

IUPAC[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate
SMILESC/N=C(/OCc1nc(N)nc(Nc2ccc(Oc3ccccc3)cc2)n1)N1CCCCC1
InChIInChI=1S/C23H27N7O2/c1-25-23(30-14-6-3-7-15-30)31-16-20-27-21(24)29-22(28-20)26-17-10-12-19(13-11-17)32-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H3,24,26,27,28,29)/b25-23+
InChIKeyFTQQQXJZGJATJF-WJTDDFOZSA-N
MW433.52 g/mol
LogP3.98
Rot. Bonds6

About [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate

[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate (PubChem CID 177284395) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate.

Molecular Properties

Compound Name[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate
PubChem CID177284395
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate
SMILESC/N=C(/OCc1nc(N)nc(Nc2ccc(Oc3ccccc3)cc2)n1)N1CCCCC1
InChIInChI=1S/C23H27N7O2/c1-25-23(30-14-6-3-7-15-30)31-16-20-27-21(24)29-22(28-20)26-17-10-12-19(13-11-17)32-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H3,24,26,27,28,29)/b25-23+
InChIKeyFTQQQXJZGJATJF-WJTDDFOZSA-N
XLogP3.98
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
CID 177284860
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7593439
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
6-(chloromethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 931904
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 28568700

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate?
The IUPAC name of [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate (CID 177284395) is [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate.
What is the SMILES notation for [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate?
The canonical SMILES for [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate is C/N=C(/OCc1nc(N)nc(Nc2ccc(Oc3ccccc3)cc2)n1)N1CCCCC1.
What is the InChIKey of [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate?
The InChIKey is FTQQQXJZGJATJF-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-25-23(30-14-6-3-7-15-30)31-16-20-27-21(24)29-22(28-20)26-17-10-12-19(13-11-17)32-18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H3,24,26,27,28,29)/b25-23+.
What are the key properties of [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate?
[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate has a molecular weight of 433.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl N-methylpiperidine-1-carboximidate is sourced from PubChem (CID 177284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).