[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate

C18H17N5O2 — CID 2545084

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyWZDPHEXKABQXTB-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.86
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate (PubChem CID 2545084) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
PubChem CID2545084
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyWZDPHEXKABQXTB-UHFFFAOYSA-N
XLogP2.86
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate
CID 2561085
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
CID 7593228
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2094658
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2448637
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 2450775
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxybenzoate
CID 2554018
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 2566488
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4443251
[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 16329389
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 4792680
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 2078934

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate (CID 2545084) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate?
The InChIKey is WZDPHEXKABQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)20-18-22-15(21-17(19)23-18)11-25-16(24)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate has a molecular weight of 335.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl benzoate is sourced from PubChem (CID 2545084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).