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

C23H20N6 — CID 90681291

IUPAC4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H20N6/c1-2-26-22(19-9-5-17(6-10-19)4-3-14-24)21-13-15-27-23(29-21)28-20-11-7-18(16-25)8-12-20/h3-13,15,22,26H,2H2,1H3,(H,27,28,29)/b4-3+
InChIKeyQZFYMKGTWBSIIP-ONEGZZNKSA-N
MW380.46 g/mol
LogP4.33
Rot. Bonds7

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

4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681291) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681291
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H20N6/c1-2-26-22(19-9-5-17(6-10-19)4-3-14-24)21-13-15-27-23(29-21)28-20-11-7-18(16-25)8-12-20/h3-13,15,22,26H,2H2,1H3,(H,27,28,29)/b4-3+
InChIKeyQZFYMKGTWBSIIP-ONEGZZNKSA-N
XLogP4.33
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.33
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]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681291) is 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CCNC(c1ccc(/C=C/C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QZFYMKGTWBSIIP-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H20N6/c1-2-26-22(19-9-5-17(6-10-19)4-3-14-24)21-13-15-27-23(29-21)28-20-11-7-18(16-25)8-12-20/h3-13,15,22,26H,2H2,1H3,(H,27,28,29)/b4-3+.
What are the key properties of 4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[[4-[(E)-2-cyanoethenyl]phenyl]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 380.46 g/mol, XLogP of 4.33, 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]-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).