5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine

C13H16FN5O3S — CID 122258684

IUPAC5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1
InChIInChI=1S/C13H16FN5O3S/c1-18-8-12(17-9-18)23(20,21)19-4-2-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyCYHFNISWQMWMDB-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.58
Rot. Bonds4

About 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine

5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine (PubChem CID 122258684) has the molecular formula C13H16FN5O3S and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
PubChem CID122258684
Molecular FormulaC13H16FN5O3S
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1
InChIInChI=1S/C13H16FN5O3S/c1-18-8-12(17-9-18)23(20,21)19-4-2-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyCYHFNISWQMWMDB-UHFFFAOYSA-N
XLogP0.58
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine?
The IUPAC name of 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine (CID 122258684) is 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine is Cn1cnc(S(=O)(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1.
What is the InChIKey of 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine?
The InChIKey is CYHFNISWQMWMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O3S/c1-18-8-12(17-9-18)23(20,21)19-4-2-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine?
5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine has a molecular weight of 341.37 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122258684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).