4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile

C22H17N5S — CID 16723682

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H17N5S/c1-15-12-18(4-3-10-23)13-16(2)21(15)28-20-9-11-25-22(27-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H,25,26,27)/b4-3+
InChIKeyUGYNVAFJUMDDSD-ONEGZZNKSA-N
MW383.48 g/mol
LogP5.40
Rot. Bonds5

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 16723682) has the molecular formula C22H17N5S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
PubChem CID16723682
Molecular FormulaC22H17N5S
Molecular Weight383.48 g/mol
Exact Mass383.12
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H17N5S/c1-15-12-18(4-3-10-23)13-16(2)21(15)28-20-9-11-25-22(27-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H,25,26,27)/b4-3+
InChIKeyUGYNVAFJUMDDSD-ONEGZZNKSA-N
XLogP5.40
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
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]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile (CID 16723682) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UGYNVAFJUMDDSD-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H17N5S/c1-15-12-18(4-3-10-23)13-16(2)21(15)28-20-9-11-25-22(27-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H,25,26,27)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 16723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).