5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde

C20H16N4O3 — CID 11653391

IUPAC5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2cnc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1C=O
InChIInChI=1S/C20H16N4O3/c1-27-17-8-7-14(9-15(17)12-25)16-10-21-18-19(22-16)24(20(26)23-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,23,26)
InChIKeyMCZVARYOUVLPLJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.66
Rot. Bonds5

About 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde

5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde (PubChem CID 11653391) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde
PubChem CID11653391
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2cnc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1C=O
InChIInChI=1S/C20H16N4O3/c1-27-17-8-7-14(9-15(17)12-25)16-10-21-18-19(22-16)24(20(26)23-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,23,26)
InChIKeyMCZVARYOUVLPLJ-UHFFFAOYSA-N
XLogP2.66
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde?
The IUPAC name of 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde (CID 11653391) is 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde.
What is the SMILES notation for 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde?
The canonical SMILES for 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde is COc1ccc(-c2cnc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1C=O.
What is the InChIKey of 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde?
The InChIKey is MCZVARYOUVLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-27-17-8-7-14(9-15(17)12-25)16-10-21-18-19(22-16)24(20(26)23-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,23,26).
What are the key properties of 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde?
5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde has a molecular weight of 360.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl)-2-methoxybenzaldehyde is sourced from PubChem (CID 11653391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).