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

C19H18N2O4 — CID 168540428

IUPAC2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)nc1
InChIInChI=1S/C19H18N2O4/c1-12-4-9-16(21-10-12)13-5-7-14(8-6-13)20-11-15-17(22)24-19(2,3)25-18(15)23/h4-11,20H,1-3H3
InChIKeyJMXSPTQUDXHEJW-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.19
Rot. Bonds3

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

2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168540428) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168540428
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)nc1
InChIInChI=1S/C19H18N2O4/c1-12-4-9-16(21-10-12)13-5-7-14(8-6-13)20-11-15-17(22)24-19(2,3)25-18(15)23/h4-11,20H,1-3H3
InChIKeyJMXSPTQUDXHEJW-UHFFFAOYSA-N
XLogP3.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168540428) is 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)nc1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JMXSPTQUDXHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-4-9-16(21-10-12)13-5-7-14(8-6-13)20-11-15-17(22)24-19(2,3)25-18(15)23/h4-11,20H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 338.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).