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

C13H17ClN4O2 — CID 62892416

IUPAC1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2nc(NC)ccc2Cl)C(=O)C1=O
InChIInChI=1S/C13H17ClN4O2/c1-3-17-6-7-18(13(20)12(17)19)8-10-9(14)4-5-11(15-2)16-10/h4-5H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyGZJYWPPVWJXOJH-UHFFFAOYSA-N
MW296.76 g/mol
LogP0.97
Rot. Bonds4

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

1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 62892416) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione
PubChem CID62892416
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2nc(NC)ccc2Cl)C(=O)C1=O
InChIInChI=1S/C13H17ClN4O2/c1-3-17-6-7-18(13(20)12(17)19)8-10-9(14)4-5-11(15-2)16-10/h4-5H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyGZJYWPPVWJXOJH-UHFFFAOYSA-N
XLogP0.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.97
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-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione (CID 62892416) is 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(Cc2nc(NC)ccc2Cl)C(=O)C1=O.
What is the InChIKey of 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is GZJYWPPVWJXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-3-17-6-7-18(13(20)12(17)19)8-10-9(14)4-5-11(15-2)16-10/h4-5H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione?
1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 296.76 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 62892416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).