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

C20H21N5O4S — CID 2538646

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N5O4S/c1-14-7-5-6-10-16(14)22-20-24-17(23-19(21)25-20)13-29-18(26)11-12-30(27,28)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyVCCTWLGOGQDHKD-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.41
Rot. Bonds8

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate (PubChem CID 2538646) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
PubChem CID2538646
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N5O4S/c1-14-7-5-6-10-16(14)22-20-24-17(23-19(21)25-20)13-29-18(26)11-12-30(27,28)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyVCCTWLGOGQDHKD-UHFFFAOYSA-N
XLogP2.41
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.41
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 3-(benzenesulfonamido)propanoate
CID 24979355
3-[(4-Acetamidophenyl)sulfonylamino]propionic acid [4-amino-6-(o-toluidino)-s-triazin-2-yl]methyl ester
CID 24980563
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 16295503
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 16329625
[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
CID 24981132
[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
CID 24982979
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135583657
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4788327
Methyl 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetate
CID 8088897
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate
CID 8934009
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7225138
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate (CID 2538646) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is VCCTWLGOGQDHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-14-7-5-6-10-16(14)22-20-24-17(23-19(21)25-20)13-29-18(26)11-12-30(27,28)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(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-(benzenesulfonyl)propanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 427.49 g/mol, XLogP of 2.41, 8 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 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 2538646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).