2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole

C23H19N10S+ — CID 91802537

IUPAC2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole
SMILESc1ccc([N+]2(c3nccs3)CN(c3ccccn3)N(c3ncccn3)N2c2cnccn2)cc1
InChIInChI=1S/C23H19N10S/c1-2-7-19(8-3-1)33(23-29-15-16-34-23)18-30(20-9-4-5-10-25-20)31(22-27-11-6-12-28-22)32(33)21-17-24-13-14-26-21/h1-17H,18H2/q+1
InChIKeyFLPKPRZPHNRXKA-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.99
Rot. Bonds5

About 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole

2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole (PubChem CID 91802537) has the molecular formula C23H19N10S+ and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole
PubChem CID91802537
Molecular FormulaC23H19N10S+
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole
SMILESc1ccc([N+]2(c3nccs3)CN(c3ccccn3)N(c3ncccn3)N2c2cnccn2)cc1
InChIInChI=1S/C23H19N10S/c1-2-7-19(8-3-1)33(23-29-15-16-34-23)18-30(20-9-4-5-10-25-20)31(22-27-11-6-12-28-22)32(33)21-17-24-13-14-26-21/h1-17H,18H2/q+1
InChIKeyFLPKPRZPHNRXKA-UHFFFAOYSA-N
XLogP3.99
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole?
The IUPAC name of 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole (CID 91802537) is 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole is c1ccc([N+]2(c3nccs3)CN(c3ccccn3)N(c3ncccn3)N2c2cnccn2)cc1.
What is the InChIKey of 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole?
The InChIKey is FLPKPRZPHNRXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N10S/c1-2-7-19(8-3-1)33(23-29-15-16-34-23)18-30(20-9-4-5-10-25-20)31(22-27-11-6-12-28-22)32(33)21-17-24-13-14-26-21/h1-17H,18H2/q+1.
What are the key properties of 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole?
2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole has a molecular weight of 467.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyl-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yltetrazolidin-1-ium-1-yl)-1,3-thiazole is sourced from PubChem (CID 91802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).