N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine

C12H19FN4O2S2 — CID 80834549

IUPACN-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCSCC2S(=O)(=O)CC)n1
InChIInChI=1S/C12H19FN4O2S2/c1-3-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(18,19)4-2/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyLJZIUTKIMKUGEC-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.36
Rot. Bonds5

About N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine

N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine (PubChem CID 80834549) has the molecular formula C12H19FN4O2S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine
PubChem CID80834549
Molecular FormulaC12H19FN4O2S2
Molecular Weight334.44 g/mol
Exact Mass334.09
IUPAC NameN-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCSCC2S(=O)(=O)CC)n1
InChIInChI=1S/C12H19FN4O2S2/c1-3-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(18,19)4-2/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyLJZIUTKIMKUGEC-UHFFFAOYSA-N
XLogP1.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine (CID 80834549) is N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(N2CCSCC2S(=O)(=O)CC)n1.
What is the InChIKey of N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine?
The InChIKey is LJZIUTKIMKUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S2/c1-3-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(18,19)4-2/h7,10H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine?
N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine has a molecular weight of 334.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-ethylsulfonylthiomorpholin-4-yl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80834549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).