4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

C22H18N6 — CID 90681288

IUPAC4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H18N6/c1-25-21(18-8-4-16(5-9-18)3-2-13-23)20-12-14-26-22(28-20)27-19-10-6-17(15-24)7-11-19/h2-12,14,21,25H,1H3,(H,26,27,28)/b3-2+
InChIKeyMQCLJWQFLZBJRK-NSCUHMNNSA-N
MW366.43 g/mol
LogP3.94
Rot. Bonds6

About 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681288) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681288
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H18N6/c1-25-21(18-8-4-16(5-9-18)3-2-13-23)20-12-14-26-22(28-20)27-19-10-6-17(15-24)7-11-19/h2-12,14,21,25H,1H3,(H,26,27,28)/b3-2+
InChIKeyMQCLJWQFLZBJRK-NSCUHMNNSA-N
XLogP3.94
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.94
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]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681288) is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MQCLJWQFLZBJRK-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H18N6/c1-25-21(18-8-4-16(5-9-18)3-2-13-23)20-12-14-26-22(28-20)27-19-10-6-17(15-24)7-11-19/h2-12,14,21,25H,1H3,(H,26,27,28)/b3-2+.
What are the key properties of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 3.94, 6 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]phenyl]-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).