2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile

C23H19N5O — CID 56599460

IUPAC2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile
SMILESCC(C)c1ccnc(Nc2ccc(C#N)c(Oc3cccc(/C=C/C#N)c3)c2)n1
InChIInChI=1S/C23H19N5O/c1-16(2)21-10-12-26-23(28-21)27-19-9-8-18(15-25)22(14-19)29-20-7-3-5-17(13-20)6-4-11-24/h3-10,12-14,16H,1-2H3,(H,26,27,28)/b6-4+
InChIKeyBREXGIGSRMMIOV-GQCTYLIASA-N
MW381.44 g/mol
LogP5.54
Rot. Bonds6

About 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile

2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 56599460) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile
PubChem CID56599460
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile
SMILESCC(C)c1ccnc(Nc2ccc(C#N)c(Oc3cccc(/C=C/C#N)c3)c2)n1
InChIInChI=1S/C23H19N5O/c1-16(2)21-10-12-26-23(28-21)27-19-9-8-18(15-25)22(14-19)29-20-7-3-5-17(13-20)6-4-11-24/h3-10,12-14,16H,1-2H3,(H,26,27,28)/b6-4+
InChIKeyBREXGIGSRMMIOV-GQCTYLIASA-N
XLogP5.54
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile (CID 56599460) is 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile is CC(C)c1ccnc(Nc2ccc(C#N)c(Oc3cccc(/C=C/C#N)c3)c2)n1.
What is the InChIKey of 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is BREXGIGSRMMIOV-GQCTYLIASA-N. The full InChI is InChI=1S/C23H19N5O/c1-16(2)21-10-12-26-23(28-21)27-19-9-8-18(15-25)22(14-19)29-20-7-3-5-17(13-20)6-4-11-24/h3-10,12-14,16H,1-2H3,(H,26,27,28)/b6-4+.
What are the key properties of 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile?
2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyanoethenyl]phenoxy]-4-[(4-propan-2-ylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 56599460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).