1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione

C13H18N4O2 — CID 55075338

IUPAC1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
SMILESCCN1CCN(Cc2cccnc2NC)C(=O)C1=O
InChIInChI=1S/C13H18N4O2/c1-3-16-7-8-17(13(19)12(16)18)9-10-5-4-6-15-11(10)14-2/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyIABYJQHETOLTDH-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.31
Rot. Bonds4

About 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione

1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione (PubChem CID 55075338) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
PubChem CID55075338
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
SMILESCCN1CCN(Cc2cccnc2NC)C(=O)C1=O
InChIInChI=1S/C13H18N4O2/c1-3-16-7-8-17(13(19)12(16)18)9-10-5-4-6-15-11(10)14-2/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyIABYJQHETOLTDH-UHFFFAOYSA-N
XLogP0.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione (CID 55075338) is 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione is CCN1CCN(Cc2cccnc2NC)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione?
The InChIKey is IABYJQHETOLTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-16-7-8-17(13(19)12(16)18)9-10-5-4-6-15-11(10)14-2/h4-6H,3,7-9H2,1-2H3,(H,14,15).
What are the key properties of 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione?
1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione has a molecular weight of 262.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 55075338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).