(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate

C13H14N2O3S — CID 2306589

IUPAC(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-4-6-12(7-5-9)19(16,17)18-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3
InChIKeyGGUZEMARZNPMSG-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.17
Rot. Bonds3

About (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate

(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate (PubChem CID 2306589) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
PubChem CID2306589
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-4-6-12(7-5-9)19(16,17)18-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3
InChIKeyGGUZEMARZNPMSG-UHFFFAOYSA-N
XLogP2.17
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.17
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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Related Compounds

(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 139241124
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
CID 142383345

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate (CID 2306589) is (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)cc(C)n2)cc1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is GGUZEMARZNPMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-4-6-12(7-5-9)19(16,17)18-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate?
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 278.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2306589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).