5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C15H19N3O5 — CID 58426290

IUPAC5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC(=O)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)=O
InChIInChI=1S/C15H19N3O5/c1-10(19)8-18(9-11(2)20)7-5-6-12-13(21)16(3)15(23)17(4)14(12)22/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyVMMDLLUOIAYRPL-FNORWQNLSA-N
MW321.33 g/mol
LogP-0.04
Rot. Bonds6

About 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 58426290) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID58426290
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC(=O)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)=O
InChIInChI=1S/C15H19N3O5/c1-10(19)8-18(9-11(2)20)7-5-6-12-13(21)16(3)15(23)17(4)14(12)22/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyVMMDLLUOIAYRPL-FNORWQNLSA-N
XLogP-0.04
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 58426290) is 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CC(=O)CN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC(C)=O.
What is the InChIKey of 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VMMDLLUOIAYRPL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10(19)8-18(9-11(2)20)7-5-6-12-13(21)16(3)15(23)17(4)14(12)22/h5-7H,8-9H2,1-4H3/b7-5+.
What are the key properties of 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 321.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 58426290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).