5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine

C12H19FN4O2S2 — CID 80834284

IUPAC5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C12H19FN4O2S2/c1-3-4-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(2,18)19/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyKVUPCBKRSFSQLI-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.36
Rot. Bonds5

About 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine

5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine (PubChem CID 80834284) has the molecular formula C12H19FN4O2S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine
PubChem CID80834284
Molecular FormulaC12H19FN4O2S2
Molecular Weight334.44 g/mol
Exact Mass334.09
IUPAC Name5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C12H19FN4O2S2/c1-3-4-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(2,18)19/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyKVUPCBKRSFSQLI-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 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine (CID 80834284) is 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine is CCCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1.
What is the InChIKey of 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine?
The InChIKey is KVUPCBKRSFSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S2/c1-3-4-14-12-15-7-9(13)11(16-12)17-5-6-20-8-10(17)21(2,18)19/h7,10H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine?
5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-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 5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80834284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).