N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

C12H19FN4O2S — CID 50972018

IUPACN-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCS(=O)(=O)CCNc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C12H19FN4O2S/c1-2-20(18,19)8-5-14-12-15-9-10(13)11(16-12)17-6-3-4-7-17/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyRMSYFUPWPHZALZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.06
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 50972018) has the molecular formula C12H19FN4O2S and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID50972018
Molecular FormulaC12H19FN4O2S
Molecular Weight302.37 g/mol
Exact Mass302.12
IUPAC NameN-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCS(=O)(=O)CCNc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C12H19FN4O2S/c1-2-20(18,19)8-5-14-12-15-9-10(13)11(16-12)17-6-3-4-7-17/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyRMSYFUPWPHZALZ-UHFFFAOYSA-N
XLogP1.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine (CID 50972018) is N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine is CCS(=O)(=O)CCNc1ncc(F)c(N2CCCC2)n1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is RMSYFUPWPHZALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c1-2-20(18,19)8-5-14-12-15-9-10(13)11(16-12)17-6-3-4-7-17/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine?
N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 302.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 50972018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).