(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate

C13H16N3O5S+ — CID 57498425

IUPAC(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCOc1cc(OC)[n+](OS(=O)(=O)c2ccc(C)cc2)c(N)n1
InChIInChI=1S/C13H15N3O5S/c1-9-4-6-10(7-5-9)22(17,18)21-16-12(20-3)8-11(19-2)15-13(16)14/h4-8,14H,1-3H3/p+1
InChIKeyUAICGSKDSYDFHK-UHFFFAOYSA-O
MW326.35 g/mol
LogP0.09
Rot. Bonds5

About (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate

(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 57498425) has the molecular formula C13H16N3O5S+ and a molecular weight of 326.35 g/mol. Its IUPAC name is (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID57498425
Molecular FormulaC13H16N3O5S+
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESCOc1cc(OC)[n+](OS(=O)(=O)c2ccc(C)cc2)c(N)n1
InChIInChI=1S/C13H15N3O5S/c1-9-4-6-10(7-5-9)22(17,18)21-16-12(20-3)8-11(19-2)15-13(16)14/h4-8,14H,1-3H3/p+1
InChIKeyUAICGSKDSYDFHK-UHFFFAOYSA-O
XLogP0.09
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 57498425) is (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate is COc1cc(OC)[n+](OS(=O)(=O)c2ccc(C)cc2)c(N)n1.
What is the InChIKey of (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is UAICGSKDSYDFHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3O5S/c1-9-4-6-10(7-5-9)22(17,18)21-16-12(20-3)8-11(19-2)15-13(16)14/h4-8,14H,1-3H3/p+1.
What are the key properties of (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate?
(2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 326.35 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,6-dimethoxypyrimidin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57498425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).