4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide

C12H18FN5OS — CID 54549819

IUPAC4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)ncc2F)CC1
InChIInChI=1S/C12H18FN5OS/c13-10-9-15-12(18-3-1-14-2-4-18)16-11(10)17-5-7-20(19)8-6-17/h9,14H,1-8H2
InChIKeyZJCWZDRSLAUNKR-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.41
Rot. Bonds2

About 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide

4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 54549819) has the molecular formula C12H18FN5OS and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID54549819
Molecular FormulaC12H18FN5OS
Molecular Weight299.37 g/mol
Exact Mass299.12
IUPAC Name4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(N3CCNCC3)ncc2F)CC1
InChIInChI=1S/C12H18FN5OS/c13-10-9-15-12(18-3-1-14-2-4-18)16-11(10)17-5-7-20(19)8-6-17/h9,14H,1-8H2
InChIKeyZJCWZDRSLAUNKR-UHFFFAOYSA-N
XLogP-0.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 54549819) is 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(N3CCNCC3)ncc2F)CC1.
What is the InChIKey of 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is ZJCWZDRSLAUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5OS/c13-10-9-15-12(18-3-1-14-2-4-18)16-11(10)17-5-7-20(19)8-6-17/h9,14H,1-8H2.
What are the key properties of 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 299.37 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 54549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).