6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

C12H20N4O2S3 — CID 80833716

IUPAC6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCS(=O)(=O)C1CSCCN1c1cc(NC)nc(SC)n1
InChIInChI=1S/C12H20N4O2S3/c1-4-21(17,18)11-8-20-6-5-16(11)10-7-9(13-2)14-12(15-10)19-3/h7,11H,4-6,8H2,1-3H3,(H,13,14,15)
InChIKeyRVCNLPMECKIRJK-UHFFFAOYSA-N
MW348.52 g/mol
LogP1.55
Rot. Bonds5

About 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80833716) has the molecular formula C12H20N4O2S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80833716
Molecular FormulaC12H20N4O2S3
Molecular Weight348.52 g/mol
Exact Mass348.07
IUPAC Name6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCS(=O)(=O)C1CSCCN1c1cc(NC)nc(SC)n1
InChIInChI=1S/C12H20N4O2S3/c1-4-21(17,18)11-8-20-6-5-16(11)10-7-9(13-2)14-12(15-10)19-3/h7,11H,4-6,8H2,1-3H3,(H,13,14,15)
InChIKeyRVCNLPMECKIRJK-UHFFFAOYSA-N
XLogP1.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 80833716) is 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is CCS(=O)(=O)C1CSCCN1c1cc(NC)nc(SC)n1.
What is the InChIKey of 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is RVCNLPMECKIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S3/c1-4-21(17,18)11-8-20-6-5-16(11)10-7-9(13-2)14-12(15-10)19-3/h7,11H,4-6,8H2,1-3H3,(H,13,14,15).
What are the key properties of 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 348.52 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonylthiomorpholin-4-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80833716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).