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

C14H16FN3O4 — CID 71151066

IUPAC5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ncc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C14H16FN3O4/c1-14(2)21-12(19)9(13(20)22-14)7-16-8-5-10(15)11(17-6-8)18(3)4/h5-7,16H,1-4H3
InChIKeyNHICVUUEDBEXNU-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.42
Rot. Bonds3

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

5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 71151066) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID71151066
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1ncc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C14H16FN3O4/c1-14(2)21-12(19)9(13(20)22-14)7-16-8-5-10(15)11(17-6-8)18(3)4/h5-7,16H,1-4H3
InChIKeyNHICVUUEDBEXNU-UHFFFAOYSA-N
XLogP1.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 71151066) is 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN(C)c1ncc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F.
What is the InChIKey of 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NHICVUUEDBEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-14(2)21-12(19)9(13(20)22-14)7-16-8-5-10(15)11(17-6-8)18(3)4/h5-7,16H,1-4H3.
What are the key properties of 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 309.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-(dimethylamino)-5-fluoro-3-pyridinyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71151066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).