(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium

C14H21N4O4+ — CID 7027114

IUPAC(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
SMILESCN1C(=O)C(/C=[NH+]/CCCN2CCCC2=O)C(=O)N(C)C1=O
InChIInChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/p+1/b15-9+
InChIKeyXGKUEOVZSSCLNM-OQLLNIDSSA-O
MW309.35 g/mol
LogP-2.18
Rot. Bonds5

About (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium

(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium (PubChem CID 7027114) has the molecular formula C14H21N4O4+ and a molecular weight of 309.35 g/mol. Its IUPAC name is (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
PubChem CID7027114
Molecular FormulaC14H21N4O4+
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Name(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
SMILESCN1C(=O)C(/C=[NH+]/CCCN2CCCC2=O)C(=O)N(C)C1=O
InChIInChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/p+1/b15-9+
InChIKeyXGKUEOVZSSCLNM-OQLLNIDSSA-O
XLogP-2.18
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium 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 (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The IUPAC name of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium (CID 7027114) is (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium.
What is the SMILES notation for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The canonical SMILES for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium is CN1C(=O)C(/C=[NH+]/CCCN2CCCC2=O)C(=O)N(C)C1=O.
What is the InChIKey of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
The InChIKey is XGKUEOVZSSCLNM-OQLLNIDSSA-O. The full InChI is InChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/p+1/b15-9+.
What are the key properties of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium?
(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium has a molecular weight of 309.35 g/mol, XLogP of -2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene-[3-(2-oxopyrrolidin-1-yl)propyl]azanium is sourced from PubChem (CID 7027114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).