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

C20H21N5O3S — CID 55498131

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C20H21N5O3S/c1-13-6-3-4-9-16(13)22-20-24-17(23-19(21)25-20)11-28-18(26)15-8-5-7-14(10-15)12-29(2)27/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyFDNIYJVLDJEMHL-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.74
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 55498131) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
PubChem CID55498131
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(CS(C)=O)c2)n1
InChIInChI=1S/C20H21N5O3S/c1-13-6-3-4-9-16(13)22-20-24-17(23-19(21)25-20)11-28-18(26)15-8-5-7-14(10-15)12-29(2)27/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyFDNIYJVLDJEMHL-UHFFFAOYSA-N
XLogP2.74
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200
[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 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[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
[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 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280
[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 2-naphthalen-1-ylacetate
CID 7889562

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate (CID 55498131) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(CS(C)=O)c2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is FDNIYJVLDJEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-6-3-4-9-16(13)22-20-24-17(23-19(21)25-20)11-28-18(26)15-8-5-7-14(10-15)12-29(2)27/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 411.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55498131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).