[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate

C11H16FN3O3S — CID 86638746

IUPAC[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3
InChIKeyDRCUMJDVRXQTOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.81
Rot. Bonds4

About [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate

[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate (PubChem CID 86638746) has the molecular formula C11H16FN3O3S and a molecular weight of 289.33 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
PubChem CID86638746
Molecular FormulaC11H16FN3O3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3
InChIKeyDRCUMJDVRXQTOF-UHFFFAOYSA-N
XLogP0.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate (CID 86638746) is [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
The InChIKey is DRCUMJDVRXQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3S/c1-19(16,17)18-8-9-2-4-15(5-3-9)11-13-6-10(12)7-14-11/h6-7,9H,2-5,8H2,1H3.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate?
[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate has a molecular weight of 289.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 86638746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).