4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate

C13H17N3O5S — CID 139082102

IUPAC4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate
SMILESCOc1cc(OC)[nH+]c(N)n1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H9N3O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,8,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyZNDKQTPJPXCTNM-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.39
Rot. Bonds3

About 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate

4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate (PubChem CID 139082102) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate
PubChem CID139082102
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate
SMILESCOc1cc(OC)[nH+]c(N)n1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H9N3O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,8,9,10);3H,1-2H3,(H2,7,8,9)
InChIKeyZNDKQTPJPXCTNM-UHFFFAOYSA-N
XLogP0.39
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate?
The IUPAC name of 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate (CID 139082102) is 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate.
What is the SMILES notation for 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate?
The canonical SMILES for 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate is COc1cc(OC)[nH+]c(N)n1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate?
The InChIKey is ZNDKQTPJPXCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H9N3O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-4-3-5(11-2)9-6(7)8-4/h2-5H,1H3,(H,8,9,10);3H,1-2H3,(H2,7,8,9).
What are the key properties of 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate?
4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate has a molecular weight of 327.36 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxypyrimidin-1-ium-2-amine;4-methylbenzenesulfonate is sourced from PubChem (CID 139082102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).