2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C9H18N6O4S — CID 167346542

IUPAC2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNc1nc(NCCO)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C9H18N6O4S/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19/h16H,2-6H2,1H3,(H,17,18,19)(H3,10,11,12,13,14,15)
InChIKeyRIYSUIHHFNFVEU-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.99
Rot. Bonds9

About 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 167346542) has the molecular formula C9H18N6O4S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID167346542
Molecular FormulaC9H18N6O4S
Molecular Weight306.35 g/mol
Exact Mass306.11
IUPAC Name2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNc1nc(NCCO)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C9H18N6O4S/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19/h16H,2-6H2,1H3,(H,17,18,19)(H3,10,11,12,13,14,15)
InChIKeyRIYSUIHHFNFVEU-UHFFFAOYSA-N
XLogP-0.99
TPSA149.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 167346542) is 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CCNc1nc(NCCO)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is RIYSUIHHFNFVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O4S/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19/h16H,2-6H2,1H3,(H,17,18,19)(H3,10,11,12,13,14,15).
What are the key properties of 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 306.35 g/mol, XLogP of -0.99, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 167346542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).