2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one

C9H11N4O2+ — CID 170220287

IUPAC2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nco[n+]1-c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H10N4O2/c1-3-7-10-5-15-13(7)9-11-6(2)4-8(14)12-9/h4-5H,3H2,1-2H3/p+1
InChIKeyZSVITLBNKQEVPH-UHFFFAOYSA-O
MW207.21 g/mol
LogP-0.09
Rot. Bonds2

About 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one

2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 170220287) has the molecular formula C9H11N4O2+ and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID170220287
Molecular FormulaC9H11N4O2+
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1nco[n+]1-c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H10N4O2/c1-3-7-10-5-15-13(7)9-11-6(2)4-8(14)12-9/h4-5H,3H2,1-2H3/p+1
InChIKeyZSVITLBNKQEVPH-UHFFFAOYSA-O
XLogP-0.09
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one (CID 170220287) is 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one is CCc1nco[n+]1-c1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZSVITLBNKQEVPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O2/c1-3-7-10-5-15-13(7)9-11-6(2)4-8(14)12-9/h4-5H,3H2,1-2H3/p+1.
What are the key properties of 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one?
2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 207.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,2,4-oxadiazol-2-ium-2-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 170220287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).