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

C20H22N6O4S — CID 2450763

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-13-7-9-15(10-8-13)31(28,29)22-11-18(27)30-12-17-24-19(21)26-20(25-17)23-16-6-4-3-5-14(16)2/h3-10,22H,11-12H2,1-2H3,(H3,21,23,24,25,26)
InChIKeyUYSVCMZRIIQMPY-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.84
Rot. Bonds8

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2450763) 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 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2450763
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-13-7-9-15(10-8-13)31(28,29)22-11-18(27)30-12-17-24-19(21)26-20(25-17)23-16-6-4-3-5-14(16)2/h3-10,22H,11-12H2,1-2H3,(H3,21,23,24,25,26)
InChIKeyUYSVCMZRIIQMPY-UHFFFAOYSA-N
XLogP1.84
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2450763) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is UYSVCMZRIIQMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-13-7-9-15(10-8-13)31(28,29)22-11-18(27)30-12-17-24-19(21)26-20(25-17)23-16-6-4-3-5-14(16)2/h3-10,22H,11-12H2,1-2H3,(H3,21,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 442.50 g/mol, XLogP of 1.84, 8 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 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2450763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).