4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

C22H18N6O — CID 16723685

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H18N6O/c1-15-12-17(4-3-10-23)13-19(29-2)21(15)27-20-9-11-25-22(28-20)26-18-7-5-16(14-24)6-8-18/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKeyFPYZCTPRDJDBLE-ONEGZZNKSA-N
MW382.43 g/mol
LogP4.69
Rot. Bonds6

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723685) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID16723685
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H18N6O/c1-15-12-17(4-3-10-23)13-19(29-2)21(15)27-20-9-11-25-22(28-20)26-18-7-5-16(14-24)6-8-18/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKeyFPYZCTPRDJDBLE-ONEGZZNKSA-N
XLogP4.69
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-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 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 16723685) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is COc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FPYZCTPRDJDBLE-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H18N6O/c1-15-12-17(4-3-10-23)13-19(29-2)21(15)27-20-9-11-25-22(28-20)26-18-7-5-16(14-24)6-8-18/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 382.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).