2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate

C10H17FN4O6S2 — CID 20792613

IUPAC2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(F)n1
InChIInChI=1S/C10H17FN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15)
InChIKeyKDHMIMMJTOYEKD-UHFFFAOYSA-N
MW372.40 g/mol
LogP-0.56
Rot. Bonds10

About 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate

2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate (PubChem CID 20792613) has the molecular formula C10H17FN4O6S2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
PubChem CID20792613
Molecular FormulaC10H17FN4O6S2
Molecular Weight372.40 g/mol
Exact Mass372.06
IUPAC Name2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(F)n1
InChIInChI=1S/C10H17FN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15)
InChIKeyKDHMIMMJTOYEKD-UHFFFAOYSA-N
XLogP-0.56
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The IUPAC name of 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate (CID 20792613) is 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate.
What is the SMILES notation for 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The canonical SMILES for 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(F)n1.
What is the InChIKey of 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The InChIKey is KDHMIMMJTOYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15).
What are the key properties of 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate has a molecular weight of 372.40 g/mol, XLogP of -0.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate is sourced from PubChem (CID 20792613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).