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

C24H22N6 — CID 90681297

IUPAC4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)NC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6/c1-17(2)28-23(20-9-5-18(6-10-20)4-3-14-25)22-13-15-27-24(30-22)29-21-11-7-19(16-26)8-12-21/h3-13,15,17,23,28H,1-2H3,(H,27,29,30)/b4-3+
InChIKeyCLJJAJITPUUYLW-ONEGZZNKSA-N
MW394.48 g/mol
LogP4.72
Rot. Bonds7

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

4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681297) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681297
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)NC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6/c1-17(2)28-23(20-9-5-18(6-10-20)4-3-14-25)22-13-15-27-24(30-22)29-21-11-7-19(16-26)8-12-21/h3-13,15,17,23,28H,1-2H3,(H,27,29,30)/b4-3+
InChIKeyCLJJAJITPUUYLW-ONEGZZNKSA-N
XLogP4.72
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.72
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]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681297) is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CC(C)NC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CLJJAJITPUUYLW-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H22N6/c1-17(2)28-23(20-9-5-18(6-10-20)4-3-14-25)22-13-15-27-24(30-22)29-21-11-7-19(16-26)8-12-21/h3-13,15,17,23,28H,1-2H3,(H,27,29,30)/b4-3+.
What are the key properties of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 394.48 g/mol, XLogP of 4.72, 7 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]-(propan-2-ylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).