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

C21H19N7O3 — CID 18283280

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(NC(=O)CC#N)cc2)n1
InChIInChI=1S/C21H19N7O3/c1-13-4-2-3-5-16(13)25-21-27-17(26-20(23)28-21)12-31-19(30)14-6-8-15(9-7-14)24-18(29)10-11-22/h2-9H,10,12H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyGBMBMCKSIZBRGN-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.71
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 18283280) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID18283280
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(NC(=O)CC#N)cc2)n1
InChIInChI=1S/C21H19N7O3/c1-13-4-2-3-5-16(13)25-21-27-17(26-20(23)28-21)12-31-19(30)14-6-8-15(9-7-14)24-18(29)10-11-22/h2-9H,10,12H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyGBMBMCKSIZBRGN-UHFFFAOYSA-N
XLogP2.71
TPSA155.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[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-fluorobenzoate
CID 2523878
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[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 3-(methylsulfinylmethyl)benzoate
CID 55498131
[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 2-(4-cyanophenoxy)acetate
CID 4847727
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 16569345
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate (CID 18283280) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(NC(=O)CC#N)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is GBMBMCKSIZBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-13-4-2-3-5-16(13)25-21-27-17(26-20(23)28-21)12-31-19(30)14-6-8-15(9-7-14)24-18(29)10-11-22/h2-9H,10,12H2,1H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 417.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 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-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 18283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).