(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate

C6H9N3O4S — CID 130017433

IUPAC(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate
SMILESCc1nc(C)c(OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C6H9N3O4S/c1-3-5(13-14(10,11)12)6(7)9-4(2)8-3/h1-2H3,(H2,7,8,9)(H,10,11,12)
InChIKeyRHZOXYRPWONTRB-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.14
Rot. Bonds2

About (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate

(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate (PubChem CID 130017433) has the molecular formula C6H9N3O4S and a molecular weight of 219.22 g/mol. Its IUPAC name is (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate
PubChem CID130017433
Molecular FormulaC6H9N3O4S
Molecular Weight219.22 g/mol
Exact Mass219.03
IUPAC Name(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate
SMILESCc1nc(C)c(OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C6H9N3O4S/c1-3-5(13-14(10,11)12)6(7)9-4(2)8-3/h1-2H3,(H2,7,8,9)(H,10,11,12)
InChIKeyRHZOXYRPWONTRB-UHFFFAOYSA-N
XLogP-0.14
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate?
The IUPAC name of (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate (CID 130017433) is (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate.
What is the SMILES notation for (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate?
The canonical SMILES for (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate is Cc1nc(C)c(OS(=O)(=O)O)c(N)n1.
What is the InChIKey of (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate?
The InChIKey is RHZOXYRPWONTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4S/c1-3-5(13-14(10,11)12)6(7)9-4(2)8-3/h1-2H3,(H2,7,8,9)(H,10,11,12).
What are the key properties of (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate?
(4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate has a molecular weight of 219.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,6-dimethylpyrimidin-5-yl) hydrogen sulfate is sourced from PubChem (CID 130017433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).