4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile

C24H19N5O2 — CID 166635035

IUPAC4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1COC2
InChIInChI=1S/C24H19N5O2/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-23-20-13-30-14-21(20)28-24(29-23)27-19-7-5-17(12-26)6-8-19/h3-8,10-11H,13-14H2,1-2H3,(H,27,28,29)/b4-3+
InChIKeyTYNHYWWXZSWZCL-ONEGZZNKSA-N
MW409.45 g/mol
LogP5.07
Rot. Bonds5

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166635035) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166635035
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1COC2
InChIInChI=1S/C24H19N5O2/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-23-20-13-30-14-21(20)28-24(29-23)27-19-7-5-17(12-26)6-8-19/h3-8,10-11H,13-14H2,1-2H3,(H,27,28,29)/b4-3+
InChIKeyTYNHYWWXZSWZCL-ONEGZZNKSA-N
XLogP5.07
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile (CID 166635035) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1COC2.
What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is TYNHYWWXZSWZCL-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-15-10-18(4-3-9-25)11-16(2)22(15)31-23-20-13-30-14-21(20)28-24(29-23)27-19-7-5-17(12-26)6-8-19/h3-8,10-11H,13-14H2,1-2H3,(H,27,28,29)/b4-3+.
What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166635035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).