4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H20N6O — CID 159861879

IUPAC4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(N)cc1
InChIInChI=1S/C26H20N6O/c1-16-11-19(14-28)12-17(2)24(16)33-25-23(20-5-7-21(29)8-6-20)15-30-26(32-25)31-22-9-3-18(13-27)4-10-22/h3-12,15H,29H2,1-2H3,(H,30,31,32)
InChIKeyNRGCMLWCGWFVOW-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.62
Rot. Bonds5

About 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 159861879) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID159861879
Molecular FormulaC26H20N6O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(N)cc1
InChIInChI=1S/C26H20N6O/c1-16-11-19(14-28)12-17(2)24(16)33-25-23(20-5-7-21(29)8-6-20)15-30-26(32-25)31-22-9-3-18(13-27)4-10-22/h3-12,15H,29H2,1-2H3,(H,30,31,32)
InChIKeyNRGCMLWCGWFVOW-UHFFFAOYSA-N
XLogP5.62
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 159861879) is 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is NRGCMLWCGWFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-16-11-19(14-28)12-17(2)24(16)33-25-23(20-5-7-21(29)8-6-20)15-30-26(32-25)31-22-9-3-18(13-27)4-10-22/h3-12,15H,29H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 432.49 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 159861879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).