[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate

C19H19N3O4 — CID 11013629

IUPAC[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCc1cc(C)nc(N/C=C2\C[C@@H](COC(=O)c3ccccc3)OC2=O)n1
InChIInChI=1S/C19H19N3O4/c1-12-8-13(2)22-19(21-12)20-10-15-9-16(26-18(15)24)11-25-17(23)14-6-4-3-5-7-14/h3-8,10,16H,9,11H2,1-2H3,(H,20,21,22)/b15-10+/t16-/m0/s1
InChIKeyLLXYLWBBXZHDEI-KMPOOHAWSA-N
MW353.38 g/mol
LogP2.56
Rot. Bonds5

About [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate

[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 11013629) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate
PubChem CID11013629
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCc1cc(C)nc(N/C=C2\C[C@@H](COC(=O)c3ccccc3)OC2=O)n1
InChIInChI=1S/C19H19N3O4/c1-12-8-13(2)22-19(21-12)20-10-15-9-16(26-18(15)24)11-25-17(23)14-6-4-3-5-7-14/h3-8,10,16H,9,11H2,1-2H3,(H,20,21,22)/b15-10+/t16-/m0/s1
InChIKeyLLXYLWBBXZHDEI-KMPOOHAWSA-N
XLogP2.56
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate (CID 11013629) is [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate is Cc1cc(C)nc(N/C=C2\C[C@@H](COC(=O)c3ccccc3)OC2=O)n1.
What is the InChIKey of [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is LLXYLWBBXZHDEI-KMPOOHAWSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-8-13(2)22-19(21-12)20-10-15-9-16(26-18(15)24)11-25-17(23)14-6-4-3-5-7-14/h3-8,10,16H,9,11H2,1-2H3,(H,20,21,22)/b15-10+/t16-/m0/s1.
What are the key properties of [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate?
[(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11013629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).