2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one

C18H21N4O2+ — CID 170419264

IUPAC2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one
SMILESCc1nc(C(C)(C)C)c(C)nc1-c1cc(=O)c2c[n+](O)ccc2[nH]1
InChIInChI=1S/C18H20N4O2/c1-10-16(19-11(2)17(20-10)18(3,4)5)14-8-15(23)12-9-22(24)7-6-13(12)21-14/h6-9,24H,1-5H3/p+1
InChIKeyRRFSCFONBMRWJU-UHFFFAOYSA-O
MW325.39 g/mol
LogP2.42
Rot. Bonds1

About 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one

2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one (PubChem CID 170419264) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one.

Molecular Properties

Compound Name2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one
PubChem CID170419264
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one
SMILESCc1nc(C(C)(C)C)c(C)nc1-c1cc(=O)c2c[n+](O)ccc2[nH]1
InChIInChI=1S/C18H20N4O2/c1-10-16(19-11(2)17(20-10)18(3,4)5)14-8-15(23)12-9-22(24)7-6-13(12)21-14/h6-9,24H,1-5H3/p+1
InChIKeyRRFSCFONBMRWJU-UHFFFAOYSA-O
XLogP2.42
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one?
The IUPAC name of 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one (CID 170419264) is 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one.
What is the SMILES notation for 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one?
The canonical SMILES for 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one is Cc1nc(C(C)(C)C)c(C)nc1-c1cc(=O)c2c[n+](O)ccc2[nH]1.
What is the InChIKey of 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one?
The InChIKey is RRFSCFONBMRWJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-10-16(19-11(2)17(20-10)18(3,4)5)14-8-15(23)12-9-22(24)7-6-13(12)21-14/h6-9,24H,1-5H3/p+1.
What are the key properties of 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one?
2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one has a molecular weight of 325.39 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3,6-dimethylpyrazin-2-yl)-6-hydroxy-1H-1,6-naphthyridin-6-ium-4-one is sourced from PubChem (CID 170419264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).