4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide

C8H9ClFN3OS — CID 54478754

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C8H9ClFN3OS/c9-8-11-5-6(10)7(12-8)13-1-3-15(14)4-2-13/h5H,1-4H2
InChIKeyXNMNBVSFQFAHDT-UHFFFAOYSA-N
MW249.70 g/mol
LogP0.84
Rot. Bonds1

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide

4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 54478754) has the molecular formula C8H9ClFN3OS and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID54478754
Molecular FormulaC8H9ClFN3OS
Molecular Weight249.70 g/mol
Exact Mass249.01
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C8H9ClFN3OS/c9-8-11-5-6(10)7(12-8)13-1-3-15(14)4-2-13/h5H,1-4H2
InChIKeyXNMNBVSFQFAHDT-UHFFFAOYSA-N
XLogP0.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-fluoro-4-piperidin-1-ylpyrimidine
CID 2338458
4-(5-Fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 54549819
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] propane-1-sulfonate
CID 57819259
2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrimidin-4-amine
CID 130311796
1-(5-Fluoropyrimidin-2-yl)piperidine-3-sulfinamide
CID 134534710
4-(5-Fluoropyrimidin-4-yl)thiomorpholine
CID 171994288
6-Bromo-4-(5-fluoropyrimidin-4-yl)-2,3-dihydro-1,4-thiazine
CID 178113169
4-[2-(Trifluoromethyl)pyrimidin-4-YL]thiomorpholine
CID 72896673
2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine
CID 79075255
2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 79075362
4-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylthiomorpholine
CID 79075693
4-(2-Chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylthiomorpholine
CID 79075799

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 54478754) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is XNMNBVSFQFAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3OS/c9-8-11-5-6(10)7(12-8)13-1-3-15(14)4-2-13/h5H,1-4H2.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 249.70 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 54478754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).