1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

C12H11N3O3 — CID 3679605

IUPAC1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O
InChIInChI=1S/C12H11N3O3/c1-14-10(16)9(11(17)15(2)12(14)18)6-8-4-3-5-13-7-8/h3-7H,1-2H3
InChIKeyJXXKEAALXYOFCD-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.52
Rot. Bonds1

About 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 3679605) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID3679605
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O
InChIInChI=1S/C12H11N3O3/c1-14-10(16)9(11(17)15(2)12(14)18)6-8-4-3-5-13-7-8/h3-7H,1-2H3
InChIKeyJXXKEAALXYOFCD-UHFFFAOYSA-N
XLogP0.52
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 3679605) is 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is JXXKEAALXYOFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-14-10(16)9(11(17)15(2)12(14)18)6-8-4-3-5-13-7-8/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 245.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(pyridin-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3679605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).