(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate

C11H18N2O3S — CID 139386113

IUPAC(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate
SMILESCc1nc(OS(C)(=O)=O)c(C)c(C(C)(C)C)n1
InChIInChI=1S/C11H18N2O3S/c1-7-9(11(3,4)5)12-8(2)13-10(7)16-17(6,14)15/h1-6H3
InChIKeyGLTRBSUSOCAIBE-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.73
Rot. Bonds2

About (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate

(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate (PubChem CID 139386113) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate
PubChem CID139386113
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate
SMILESCc1nc(OS(C)(=O)=O)c(C)c(C(C)(C)C)n1
InChIInChI=1S/C11H18N2O3S/c1-7-9(11(3,4)5)12-8(2)13-10(7)16-17(6,14)15/h1-6H3
InChIKeyGLTRBSUSOCAIBE-UHFFFAOYSA-N
XLogP1.73
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate?
The IUPAC name of (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate (CID 139386113) is (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate.
What is the SMILES notation for (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate?
The canonical SMILES for (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate is Cc1nc(OS(C)(=O)=O)c(C)c(C(C)(C)C)n1.
What is the InChIKey of (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate?
The InChIKey is GLTRBSUSOCAIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7-9(11(3,4)5)12-8(2)13-10(7)16-17(6,14)15/h1-6H3.
What are the key properties of (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate?
(6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-2,5-dimethylpyrimidin-4-yl) methanesulfonate is sourced from PubChem (CID 139386113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).