3-(4-aminoanilino)-1-ethylpyrazin-2-one

C12H14N4O — CID 62939816

IUPAC3-(4-aminoanilino)-1-ethylpyrazin-2-one
SMILESCCn1ccnc(Nc2ccc(N)cc2)c1=O
InChIInChI=1S/C12H14N4O/c1-2-16-8-7-14-11(12(16)17)15-10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15)
InChIKeyIPOCCAZTOTVVKQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.59
Rot. Bonds3

About 3-(4-aminoanilino)-1-ethylpyrazin-2-one

3-(4-aminoanilino)-1-ethylpyrazin-2-one (PubChem CID 62939816) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(4-aminoanilino)-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-aminoanilino)-1-ethylpyrazin-2-one
PubChem CID62939816
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-(4-aminoanilino)-1-ethylpyrazin-2-one
SMILESCCn1ccnc(Nc2ccc(N)cc2)c1=O
InChIInChI=1S/C12H14N4O/c1-2-16-8-7-14-11(12(16)17)15-10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15)
InChIKeyIPOCCAZTOTVVKQ-UHFFFAOYSA-N
XLogP1.59
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)-1-ethylpyrazin-2-one?
The IUPAC name of 3-(4-aminoanilino)-1-ethylpyrazin-2-one (CID 62939816) is 3-(4-aminoanilino)-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-(4-aminoanilino)-1-ethylpyrazin-2-one?
The canonical SMILES for 3-(4-aminoanilino)-1-ethylpyrazin-2-one is CCn1ccnc(Nc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-(4-aminoanilino)-1-ethylpyrazin-2-one?
The InChIKey is IPOCCAZTOTVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-16-8-7-14-11(12(16)17)15-10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15).
What are the key properties of 3-(4-aminoanilino)-1-ethylpyrazin-2-one?
3-(4-aminoanilino)-1-ethylpyrazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)-1-ethylpyrazin-2-one is sourced from PubChem (CID 62939816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).