4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile

C20H14N6 — CID 16723574

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#C/C=C/c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H14N6/c21-12-1-2-15-3-7-17(8-4-15)24-19-11-13-23-20(26-19)25-18-9-5-16(14-22)6-10-18/h1-11,13H,(H2,23,24,25,26)/b2-1+
InChIKeyBLKKNZRUUAWFOA-OWOJBTEDSA-N
MW338.37 g/mol
LogP4.37
Rot. Bonds5

About 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723574) has the molecular formula C20H14N6 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID16723574
Molecular FormulaC20H14N6
Molecular Weight338.37 g/mol
Exact Mass338.13
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#C/C=C/c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H14N6/c21-12-1-2-15-3-7-17(8-4-15)24-19-11-13-23-20(26-19)25-18-9-5-16(14-22)6-10-18/h1-11,13H,(H2,23,24,25,26)/b2-1+
InChIKeyBLKKNZRUUAWFOA-OWOJBTEDSA-N
XLogP4.37
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 16723574) is 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile is N#C/C=C/c1ccc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BLKKNZRUUAWFOA-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H14N6/c21-12-1-2-15-3-7-17(8-4-15)24-19-11-13-23-20(26-19)25-18-9-5-16(14-22)6-10-18/h1-11,13H,(H2,23,24,25,26)/b2-1+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).