4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

C21H15ClN6 — CID 5270800

IUPAC4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15ClN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKeyNKAVAPDENJEDTD-NSCUHMNNSA-N
MW386.85 g/mol
LogP5.33
Rot. Bonds5

About 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 5270800) has the molecular formula C21H15ClN6 and a molecular weight of 386.85 g/mol. Its IUPAC name is 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID5270800
Molecular FormulaC21H15ClN6
Molecular Weight386.85 g/mol
Exact Mass386.10
IUPAC Name4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15ClN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKeyNKAVAPDENJEDTD-NSCUHMNNSA-N
XLogP5.33
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.33
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-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 5270800) is 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(Cl)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NKAVAPDENJEDTD-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H15ClN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+.
What are the key properties of 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 386.85 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 5270800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).