(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate

C9H14N4O4S — CID 12923281

IUPAC(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate
SMILESCc1cc(N2CCCC2)nc(N)[n+]1OS(=O)(=O)[O-]
InChIInChI=1S/C9H14N4O4S/c1-7-6-8(12-4-2-3-5-12)11-9(10)13(7)17-18(14,15)16/h6,10H,2-5H2,1H3,(H,14,15,16)
InChIKeySOGLHRCECLDBPT-UHFFFAOYSA-N
MW274.30 g/mol
LogP-1.25
Rot. Bonds3

About (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate

(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate (PubChem CID 12923281) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate.

Molecular Properties

Compound Name(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate
PubChem CID12923281
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate
SMILESCc1cc(N2CCCC2)nc(N)[n+]1OS(=O)(=O)[O-]
InChIInChI=1S/C9H14N4O4S/c1-7-6-8(12-4-2-3-5-12)11-9(10)13(7)17-18(14,15)16/h6,10H,2-5H2,1H3,(H,14,15,16)
InChIKeySOGLHRCECLDBPT-UHFFFAOYSA-N
XLogP-1.25
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate?
The IUPAC name of (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate (CID 12923281) is (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate.
What is the SMILES notation for (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate?
The canonical SMILES for (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate is Cc1cc(N2CCCC2)nc(N)[n+]1OS(=O)(=O)[O-].
What is the InChIKey of (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate?
The InChIKey is SOGLHRCECLDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-7-6-8(12-4-2-3-5-12)11-9(10)13(7)17-18(14,15)16/h6,10H,2-5H2,1H3,(H,14,15,16).
What are the key properties of (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate?
(2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate has a molecular weight of 274.30 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methyl-4-pyrrolidin-1-ylpyrimidin-1-ium-1-yl) sulfate is sourced from PubChem (CID 12923281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).