[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate

C11H16N2O4S — CID 137498654

IUPAC[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(C2CCCCO2)n1
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)17-8-9-5-6-12-11(13-9)10-4-2-3-7-16-10/h5-6,10H,2-4,7-8H2,1H3
InChIKeyAZOIAQLUFBIZEX-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.19
Rot. Bonds4

About [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate

[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate (PubChem CID 137498654) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate
PubChem CID137498654
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccnc(C2CCCCO2)n1
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)17-8-9-5-6-12-11(13-9)10-4-2-3-7-16-10/h5-6,10H,2-4,7-8H2,1H3
InChIKeyAZOIAQLUFBIZEX-UHFFFAOYSA-N
XLogP1.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.19
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 [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate (CID 137498654) is [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccnc(C2CCCCO2)n1.
What is the InChIKey of [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate?
The InChIKey is AZOIAQLUFBIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-18(14,15)17-8-9-5-6-12-11(13-9)10-4-2-3-7-16-10/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate?
[2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate has a molecular weight of 272.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yl)pyrimidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 137498654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).