5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one

C20H28N2O5 — CID 19378766

IUPAC5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCCc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-]
InChIInChI=1S/C20H28N2O5/c1-7-15-14(21-20(23)16(22(15)24)8-12(2)3)9-13-10-17(25-4)19(27-6)18(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23)
InChIKeyGIUGITWJGYMXHD-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.39
Rot. Bonds8

About 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one

5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (PubChem CID 19378766) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.

Molecular Properties

Compound Name5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
PubChem CID19378766
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCCc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-]
InChIInChI=1S/C20H28N2O5/c1-7-15-14(21-20(23)16(22(15)24)8-12(2)3)9-13-10-17(25-4)19(27-6)18(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23)
InChIKeyGIUGITWJGYMXHD-UHFFFAOYSA-N
XLogP2.39
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The IUPAC name of 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (CID 19378766) is 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.
What is the SMILES notation for 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The canonical SMILES for 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is CCc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-].
What is the InChIKey of 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The InChIKey is GIUGITWJGYMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-7-15-14(21-20(23)16(22(15)24)8-12(2)3)9-13-10-17(25-4)19(27-6)18(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23).
What are the key properties of 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is sourced from PubChem (CID 19378766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).