N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide

C12H17N5O2S — CID 71800058

IUPACN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C12H17N5O2S/c1-2-20(18,19)16-6-5-13-11-9-12(15-10-14-11)17-7-3-4-8-17/h3-4,7-10,16H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyXTMNJNZHLOIYJT-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.62
Rot. Bonds7

About N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide

N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide (PubChem CID 71800058) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide
PubChem CID71800058
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C12H17N5O2S/c1-2-20(18,19)16-6-5-13-11-9-12(15-10-14-11)17-7-3-4-8-17/h3-4,7-10,16H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyXTMNJNZHLOIYJT-UHFFFAOYSA-N
XLogP0.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide (CID 71800058) is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide?
The InChIKey is XTMNJNZHLOIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-2-20(18,19)16-6-5-13-11-9-12(15-10-14-11)17-7-3-4-8-17/h3-4,7-10,16H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide?
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 71800058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).