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

C17H17N5O2S — CID 8934009

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)Cc2cccs2)n1
InChIInChI=1S/C17H17N5O2S/c1-11-5-2-3-7-13(11)19-17-21-14(20-16(18)22-17)10-24-15(23)9-12-6-4-8-25-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyBDTSMGNAHLKBFG-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.85
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate (PubChem CID 8934009) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate
PubChem CID8934009
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)Cc2cccs2)n1
InChIInChI=1S/C17H17N5O2S/c1-11-5-2-3-7-13(11)19-17-21-14(20-16(18)22-17)10-24-15(23)9-12-6-4-8-25-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyBDTSMGNAHLKBFG-UHFFFAOYSA-N
XLogP2.85
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-thiophen-2-ylacetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate (CID 8934009) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate is Cc1ccccc1Nc1nc(N)nc(COC(=O)Cc2cccs2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate?
The InChIKey is BDTSMGNAHLKBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11-5-2-3-7-13(11)19-17-21-14(20-16(18)22-17)10-24-15(23)9-12-6-4-8-25-12/h2-8H,9-10H2,1H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-thiophen-2-ylacetate has a molecular weight of 355.42 g/mol, XLogP of 2.85, 6 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 2-thiophen-2-ylacetate is sourced from PubChem (CID 8934009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).