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

C20H22N6O4S — CID 2448637

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1
InChIInChI=1S/C20H22N6O4S/c1-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-10-15(11-9-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyPZBOENLSTDJOOG-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.11
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2448637) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2448637
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1
InChIInChI=1S/C20H22N6O4S/c1-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-10-15(11-9-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyPZBOENLSTDJOOG-UHFFFAOYSA-N
XLogP2.11
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55498131
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2605317
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 2448637) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is PZBOENLSTDJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-10-15(11-9-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 442.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2448637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).