diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

C18H20N4O4 — CID 12764731

IUPACdiethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nc(-c2ccncc2)n1)C(=O)OCC
InChIInChI=1S/C18H20N4O4/c1-4-25-17(23)14(18(24)26-5-2)11-20-15-10-12(3)21-16(22-15)13-6-8-19-9-7-13/h6-11H,4-5H2,1-3H3,(H,20,21,22)
InChIKeyZCOIKAYOOVGXFM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.27
Rot. Bonds7

About diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 12764731) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID12764731
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namediethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nc(-c2ccncc2)n1)C(=O)OCC
InChIInChI=1S/C18H20N4O4/c1-4-25-17(23)14(18(24)26-5-2)11-20-15-10-12(3)21-16(22-15)13-6-8-19-9-7-13/h6-11H,4-5H2,1-3H3,(H,20,21,22)
InChIKeyZCOIKAYOOVGXFM-UHFFFAOYSA-N
XLogP2.27
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.27
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-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (CID 12764731) is diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nc(-c2ccncc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is ZCOIKAYOOVGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-25-17(23)14(18(24)26-5-2)11-20-15-10-12(3)21-16(22-15)13-6-8-19-9-7-13/h6-11H,4-5H2,1-3H3,(H,20,21,22).
What are the key properties of diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 356.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12764731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).