N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate

C18H17N7O4 — CID 173362055

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate
SMILES[O-]C(=Nc1c[n+](N2CCN(c3ncccn3)CC2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N7O4/c26-17(13-2-3-14-15(10-13)28-12-27-14)21-16-11-25(22-29-16)24-8-6-23(7-9-24)18-19-4-1-5-20-18/h1-5,10-11H,6-9,12H2
InChIKeyYKHCXYCRODGKHZ-UHFFFAOYSA-N
MW395.38 g/mol
LogP-0.62
Rot. Bonds4

About N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate (PubChem CID 173362055) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate
PubChem CID173362055
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate
SMILES[O-]C(=Nc1c[n+](N2CCN(c3ncccn3)CC2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N7O4/c26-17(13-2-3-14-15(10-13)28-12-27-14)21-16-11-25(22-29-16)24-8-6-23(7-9-24)18-19-4-1-5-20-18/h1-5,10-11H,6-9,12H2
InChIKeyYKHCXYCRODGKHZ-UHFFFAOYSA-N
XLogP-0.62
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate (CID 173362055) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate is [O-]C(=Nc1c[n+](N2CCN(c3ncccn3)CC2)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate?
The InChIKey is YKHCXYCRODGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4/c26-17(13-2-3-14-15(10-13)28-12-27-14)21-16-11-25(22-29-16)24-8-6-23(7-9-24)18-19-4-1-5-20-18/h1-5,10-11H,6-9,12H2.
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate has a molecular weight of 395.38 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate is sourced from PubChem (CID 173362055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).