diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate

C17H18N4O4 — CID 12764723

IUPACdiethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OCC
InChIInChI=1S/C17H18N4O4/c1-3-24-16(22)13(17(23)25-4-2)11-20-14-7-9-19-15(21-14)12-6-5-8-18-10-12/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyINXKZYDBUUWQMR-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.96
Rot. Bonds7

About diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 12764723) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID12764723
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namediethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OCC
InChIInChI=1S/C17H18N4O4/c1-3-24-16(22)13(17(23)25-4-2)11-20-14-7-9-19-15(21-14)12-6-5-8-18-10-12/h5-11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyINXKZYDBUUWQMR-UHFFFAOYSA-N
XLogP1.96
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate (CID 12764723) is diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is INXKZYDBUUWQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-24-16(22)13(17(23)25-4-2)11-20-14-7-9-19-15(21-14)12-6-5-8-18-10-12/h5-11H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 342.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12764723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).