4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione

C11H14ClN5O3 — CID 66069180

IUPAC4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
SMILESCCOc1nc(Cl)nc(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C11H14ClN5O3/c1-3-6-8(19)13-7(18)5-17(6)10-14-9(12)15-11(16-10)20-4-2/h6H,3-5H2,1-2H3,(H,13,18,19)
InChIKeyLRNJQRLGLCDJPI-UHFFFAOYSA-N
MW299.72 g/mol
LogP0.17
Rot. Bonds4

About 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione

4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 66069180) has the molecular formula C11H14ClN5O3 and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
PubChem CID66069180
Molecular FormulaC11H14ClN5O3
Molecular Weight299.72 g/mol
Exact Mass299.08
IUPAC Name4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
SMILESCCOc1nc(Cl)nc(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C11H14ClN5O3/c1-3-6-8(19)13-7(18)5-17(6)10-14-9(12)15-11(16-10)20-4-2/h6H,3-5H2,1-2H3,(H,13,18,19)
InChIKeyLRNJQRLGLCDJPI-UHFFFAOYSA-N
XLogP0.17
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione (CID 66069180) is 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione is CCOc1nc(Cl)nc(N2CC(=O)NC(=O)C2CC)n1.
What is the InChIKey of 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is LRNJQRLGLCDJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3/c1-3-6-8(19)13-7(18)5-17(6)10-14-9(12)15-11(16-10)20-4-2/h6H,3-5H2,1-2H3,(H,13,18,19).
What are the key properties of 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione?
4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 299.72 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).