5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C13H17N3O4 — CID 163358790

IUPAC5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C/C=C(\O)C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H17N3O4/c1-14(2)7-5-6-9(17)8-10-11(18)15(3)13(20)16(4)12(10)19/h5-8,17H,1-4H3/b7-5+,9-6-
InChIKeyOOGGLNJIIBFLGY-BEDCHXNXSA-N
MW279.30 g/mol
LogP0.48
Rot. Bonds3

About 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 163358790) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID163358790
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C/C=C(\O)C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H17N3O4/c1-14(2)7-5-6-9(17)8-10-11(18)15(3)13(20)16(4)12(10)19/h5-8,17H,1-4H3/b7-5+,9-6-
InChIKeyOOGGLNJIIBFLGY-BEDCHXNXSA-N
XLogP0.48
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 163358790) is 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN(C)/C=C/C=C(\O)C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OOGGLNJIIBFLGY-BEDCHXNXSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14(2)7-5-6-9(17)8-10-11(18)15(3)13(20)16(4)12(10)19/h5-8,17H,1-4H3/b7-5+,9-6-.
What are the key properties of 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 279.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-5-(dimethylamino)-2-hydroxypenta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163358790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).