1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione

C12H15ClN4O2 — CID 62892418

IUPAC1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2nc(N)ccc2Cl)C(=O)C1=O
InChIInChI=1S/C12H15ClN4O2/c1-2-16-5-6-17(12(19)11(16)18)7-9-8(13)3-4-10(14)15-9/h3-4H,2,5-7H2,1H3,(H2,14,15)
InChIKeyIOXXUKAASXJKIF-UHFFFAOYSA-N
MW282.73 g/mol
LogP0.51
Rot. Bonds3

About 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione

1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 62892418) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
PubChem CID62892418
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2nc(N)ccc2Cl)C(=O)C1=O
InChIInChI=1S/C12H15ClN4O2/c1-2-16-5-6-17(12(19)11(16)18)7-9-8(13)3-4-10(14)15-9/h3-4H,2,5-7H2,1H3,(H2,14,15)
InChIKeyIOXXUKAASXJKIF-UHFFFAOYSA-N
XLogP0.51
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione (CID 62892418) is 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(Cc2nc(N)ccc2Cl)C(=O)C1=O.
What is the InChIKey of 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is IOXXUKAASXJKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-2-16-5-6-17(12(19)11(16)18)7-9-8(13)3-4-10(14)15-9/h3-4H,2,5-7H2,1H3,(H2,14,15).
What are the key properties of 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione?
1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 282.73 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-chloro-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 62892418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).