5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C13H20N5O4+ — CID 7310973

IUPAC5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C13H19N5O4/c1-9(19)18-6-4-17(5-7-18)3-2-14-8-10-11(20)15-13(22)16-12(10)21/h8,10H,2-7H2,1H3,(H2,15,16,20,21,22)/p+1/b14-8+
InChIKeyBBUCMIQQGNORCU-RIYZIHGNSA-O
MW310.33 g/mol
LogP-3.21
Rot. Bonds4

About 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7310973) has the molecular formula C13H20N5O4+ and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7310973
Molecular FormulaC13H20N5O4+
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Name5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C13H19N5O4/c1-9(19)18-6-4-17(5-7-18)3-2-14-8-10-11(20)15-13(22)16-12(10)21/h8,10H,2-7H2,1H3,(H2,15,16,20,21,22)/p+1/b14-8+
InChIKeyBBUCMIQQGNORCU-RIYZIHGNSA-O
XLogP-3.21
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-3.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7310973) is 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is CC(=O)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is BBUCMIQQGNORCU-RIYZIHGNSA-O. The full InChI is InChI=1S/C13H19N5O4/c1-9(19)18-6-4-17(5-7-18)3-2-14-8-10-11(20)15-13(22)16-12(10)21/h8,10H,2-7H2,1H3,(H2,15,16,20,21,22)/p+1/b14-8+.
What are the key properties of 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 310.33 g/mol, XLogP of -3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7310973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).