2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione

C15H14N4O2 — CID 103057161

IUPAC2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCNc1cnc(CN2C(=O)Cc3ccccc3C2=O)cn1
InChIInChI=1S/C15H14N4O2/c1-16-13-8-17-11(7-18-13)9-19-14(20)6-10-4-2-3-5-12(10)15(19)21/h2-5,7-8H,6,9H2,1H3,(H,16,18)
InChIKeyUYJDWJXVLLOMSH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.24
Rot. Bonds3

About 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione

2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 103057161) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID103057161
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCNc1cnc(CN2C(=O)Cc3ccccc3C2=O)cn1
InChIInChI=1S/C15H14N4O2/c1-16-13-8-17-11(7-18-13)9-19-14(20)6-10-4-2-3-5-12(10)15(19)21/h2-5,7-8H,6,9H2,1H3,(H,16,18)
InChIKeyUYJDWJXVLLOMSH-UHFFFAOYSA-N
XLogP1.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione (CID 103057161) is 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione is CNc1cnc(CN2C(=O)Cc3ccccc3C2=O)cn1.
What is the InChIKey of 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is UYJDWJXVLLOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-16-13-8-17-11(7-18-13)9-19-14(20)6-10-4-2-3-5-12(10)15(19)21/h2-5,7-8H,6,9H2,1H3,(H,16,18).
What are the key properties of 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione?
2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 282.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 103057161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).