4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C25H18N6O — CID 162187999

IUPAC4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccnc1
InChIInChI=1S/C25H18N6O/c1-16-10-19(13-27)11-17(2)23(16)32-24-22(20-4-3-9-28-14-20)15-29-25(31-24)30-21-7-5-18(12-26)6-8-21/h3-11,14-15H,1-2H3,(H,29,30,31)
InChIKeyZPXKOSJKDCMUET-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.43
Rot. Bonds5

About 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 162187999) has the molecular formula C25H18N6O and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID162187999
Molecular FormulaC25H18N6O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccnc1
InChIInChI=1S/C25H18N6O/c1-16-10-19(13-27)11-17(2)23(16)32-24-22(20-4-3-9-28-14-20)15-29-25(31-24)30-21-7-5-18(12-26)6-8-21/h3-11,14-15H,1-2H3,(H,29,30,31)
InChIKeyZPXKOSJKDCMUET-UHFFFAOYSA-N
XLogP5.43
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 162187999) is 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccnc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is ZPXKOSJKDCMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O/c1-16-10-19(13-27)11-17(2)23(16)32-24-22(20-4-3-9-28-14-20)15-29-25(31-24)30-21-7-5-18(12-26)6-8-21/h3-11,14-15H,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 418.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-pyridin-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 162187999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).