5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one

C17H22BrN3O4 — CID 71608502

IUPAC5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one
SMILESCOCC(COC)n1cc(Br)nc(Nc2cc(C)c(O)cc2C)c1=O
InChIInChI=1S/C17H22BrN3O4/c1-10-6-14(22)11(2)5-13(10)19-16-17(23)21(7-15(18)20-16)12(8-24-3)9-25-4/h5-7,12,22H,8-9H2,1-4H3,(H,19,20)
InChIKeyMRCNSZJGCAOSRD-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.91
Rot. Bonds7

About 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one

5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one (PubChem CID 71608502) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one
PubChem CID71608502
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Name5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one
SMILESCOCC(COC)n1cc(Br)nc(Nc2cc(C)c(O)cc2C)c1=O
InChIInChI=1S/C17H22BrN3O4/c1-10-6-14(22)11(2)5-13(10)19-16-17(23)21(7-15(18)20-16)12(8-24-3)9-25-4/h5-7,12,22H,8-9H2,1-4H3,(H,19,20)
InChIKeyMRCNSZJGCAOSRD-UHFFFAOYSA-N
XLogP2.91
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one?
The IUPAC name of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one (CID 71608502) is 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one is COCC(COC)n1cc(Br)nc(Nc2cc(C)c(O)cc2C)c1=O.
What is the InChIKey of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one?
The InChIKey is MRCNSZJGCAOSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-10-6-14(22)11(2)5-13(10)19-16-17(23)21(7-15(18)20-16)12(8-24-3)9-25-4/h5-7,12,22H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one?
5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one has a molecular weight of 412.28 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1,3-dimethoxypropan-2-yl)-3-(4-hydroxy-2,5-dimethylanilino)pyrazin-2-one is sourced from PubChem (CID 71608502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).