4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C22H19N7 — CID 164612436

IUPAC4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H19N7/c1-14-10-17(4-3-9-23)11-15(2)21(14)28-20-12-19(25)27-22(29-20)26-18-7-5-16(13-24)6-8-18/h3-8,10-12H,1-2H3,(H4,25,26,27,28,29)/b4-3+
InChIKeyPASNJBUNTUEUAJ-ONEGZZNKSA-N
MW381.44 g/mol
LogP4.57
Rot. Bonds5

About 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 164612436) has the molecular formula C22H19N7 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID164612436
Molecular FormulaC22H19N7
Molecular Weight381.44 g/mol
Exact Mass381.17
IUPAC Name4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H19N7/c1-14-10-17(4-3-9-23)11-15(2)21(14)28-20-12-19(25)27-22(29-20)26-18-7-5-16(13-24)6-8-18/h3-8,10-12H,1-2H3,(H4,25,26,27,28,29)/b4-3+
InChIKeyPASNJBUNTUEUAJ-ONEGZZNKSA-N
XLogP4.57
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 164612436) is 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1cc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PASNJBUNTUEUAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19N7/c1-14-10-17(4-3-9-23)11-15(2)21(14)28-20-12-19(25)27-22(29-20)26-18-7-5-16(13-24)6-8-18/h3-8,10-12H,1-2H3,(H4,25,26,27,28,29)/b4-3+.
What are the key properties of 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 164612436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).