5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate

C13H12ClN3O4Se — CID 16875670

IUPAC5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate
SMILESCc1cc(C)[n+]2nc(-c3ccccc3)[se]c2n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H12N3Se.ClHO4/c1-9-8-10(2)16-13(14-9)17-12(15-16)11-6-4-3-5-7-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDBFYSDGXKOBRJZ-UHFFFAOYSA-M
MW388.67 g/mol
LogP-3.20
Rot. Bonds1

About 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate

5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate (PubChem CID 16875670) has the molecular formula C13H12ClN3O4Se and a molecular weight of 388.67 g/mol. Its IUPAC name is 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate.

Molecular Properties

Compound Name5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate
PubChem CID16875670
Molecular FormulaC13H12ClN3O4Se
Molecular Weight388.67 g/mol
Exact Mass388.97
IUPAC Name5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate
SMILESCc1cc(C)[n+]2nc(-c3ccccc3)[se]c2n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H12N3Se.ClHO4/c1-9-8-10(2)16-13(14-9)17-12(15-16)11-6-4-3-5-7-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDBFYSDGXKOBRJZ-UHFFFAOYSA-M
XLogP-3.20
TPSA122.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate?
The IUPAC name of 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate (CID 16875670) is 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate.
What is the SMILES notation for 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate?
The canonical SMILES for 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate is Cc1cc(C)[n+]2nc(-c3ccccc3)[se]c2n1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate?
The InChIKey is DBFYSDGXKOBRJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N3Se.ClHO4/c1-9-8-10(2)16-13(14-9)17-12(15-16)11-6-4-3-5-7-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate?
5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate has a molecular weight of 388.67 g/mol, XLogP of -3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate is sourced from PubChem (CID 16875670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).