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

C22H16ClN5O — CID 134816989

IUPAC4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16ClN5O/c1-14-10-17(4-3-9-24)11-15(2)21(14)29-20-12-19(23)27-22(28-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,26,27,28)/b4-3+
InChIKeyYDFFSHCXESSOAN-ONEGZZNKSA-N
MW401.86 g/mol
LogP5.69
Rot. Bonds5

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

4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 134816989) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID134816989
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC Name4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16ClN5O/c1-14-10-17(4-3-9-24)11-15(2)21(14)29-20-12-19(23)27-22(28-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,26,27,28)/b4-3+
InChIKeyYDFFSHCXESSOAN-ONEGZZNKSA-N
XLogP5.69
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
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-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 134816989) is 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YDFFSHCXESSOAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H16ClN5O/c1-14-10-17(4-3-9-24)11-15(2)21(14)29-20-12-19(23)27-22(28-20)26-18-7-5-16(13-25)6-8-18/h3-8,10-12H,1-2H3,(H,26,27,28)/b4-3+.
What are the key properties of 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 401.86 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 134816989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).