5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H16N2O6 — CID 166118883

IUPAC5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)n1
InChIInChI=1S/C14H16N2O6/c1-14(2)21-12(17)8(13(18)22-14)7-15-9-5-6-10(19-3)16-11(9)20-4/h5-7,15H,1-4H3
InChIKeyVAZLCSNTYPGJIJ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.23
Rot. Bonds4

About 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 166118883) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID166118883
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)n1
InChIInChI=1S/C14H16N2O6/c1-14(2)21-12(17)8(13(18)22-14)7-15-9-5-6-10(19-3)16-11(9)20-4/h5-7,15H,1-4H3
InChIKeyVAZLCSNTYPGJIJ-UHFFFAOYSA-N
XLogP1.23
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 166118883) is 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)n1.
What is the InChIKey of 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VAZLCSNTYPGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-14(2)21-12(17)8(13(18)22-14)7-15-9-5-6-10(19-3)16-11(9)20-4/h5-7,15H,1-4H3.
What are the key properties of 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 308.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,6-dimethoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 166118883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).