1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione

C13H15N3O2 — CID 62927852

IUPAC1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCc2ccccc2N)c(=O)c1=O
InChIInChI=1S/C13H15N3O2/c1-15-8-9-16(13(18)12(15)17)7-6-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,14H2,1H3
InChIKeyVDKRRFVJNYOAIJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.37
Rot. Bonds3

About 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione

1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione (PubChem CID 62927852) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione
PubChem CID62927852
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCc2ccccc2N)c(=O)c1=O
InChIInChI=1S/C13H15N3O2/c1-15-8-9-16(13(18)12(15)17)7-6-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,14H2,1H3
InChIKeyVDKRRFVJNYOAIJ-UHFFFAOYSA-N
XLogP0.37
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione (CID 62927852) is 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CCc2ccccc2N)c(=O)c1=O.
What is the InChIKey of 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is VDKRRFVJNYOAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-15-8-9-16(13(18)12(15)17)7-6-10-4-2-3-5-11(10)14/h2-5,8-9H,6-7,14H2,1H3.
What are the key properties of 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione?
1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 245.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62927852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).