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

C21H15N5O — CID 6478572

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15N5O/c1-15-13-16(3-2-11-22)6-9-19(15)27-20-10-12-24-21(26-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H,24,25,26)/b3-2+
InChIKeyUJSUZEWLZNRPRQ-NSCUHMNNSA-N
MW353.39 g/mol
LogP4.73
Rot. Bonds5

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 6478572) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID6478572
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15N5O/c1-15-13-16(3-2-11-22)6-9-19(15)27-20-10-12-24-21(26-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H,24,25,26)/b3-2+
InChIKeyUJSUZEWLZNRPRQ-NSCUHMNNSA-N
XLogP4.73
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.73
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-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 6478572) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UJSUZEWLZNRPRQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H15N5O/c1-15-13-16(3-2-11-22)6-9-19(15)27-20-10-12-24-21(26-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H,24,25,26)/b3-2+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 353.39 g/mol, XLogP of 4.73, 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-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 6478572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).