(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C18H17N3O4 — CID 719673

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(24)21(17(15)23)11-14-4-3-9-25-14/h3-10H,11H2,1-2H3,(H,19,22,24)/b15-10-
InChIKeyVULLEXVJTFLALE-GDNBJRDFSA-N
MW339.35 g/mol
LogP2.01
Rot. Bonds4

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 719673) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID719673
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(24)21(17(15)23)11-14-4-3-9-25-14/h3-10H,11H2,1-2H3,(H,19,22,24)/b15-10-
InChIKeyVULLEXVJTFLALE-GDNBJRDFSA-N
XLogP2.01
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.01
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': 'anil_di_alk_B(251)', '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 (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 719673) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VULLEXVJTFLALE-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(24)21(17(15)23)11-14-4-3-9-25-14/h3-10H,11H2,1-2H3,(H,19,22,24)/b15-10-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 339.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 719673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).