4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile

C25H17N5O — CID 155512366

IUPAC4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile
SMILESCc1cc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H17N5O/c1-17-14-22(10-11-23(17)20-6-2-18(15-26)3-7-20)31-24-12-13-28-25(30-24)29-21-8-4-19(16-27)5-9-21/h2-14H,1H3,(H,28,29,30)
InChIKeyQALWLMMFAWZDGK-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.73
Rot. Bonds5

About 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile

4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile (PubChem CID 155512366) has the molecular formula C25H17N5O and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile
PubChem CID155512366
Molecular FormulaC25H17N5O
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile
SMILESCc1cc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C25H17N5O/c1-17-14-22(10-11-23(17)20-6-2-18(15-26)3-7-20)31-24-12-13-28-25(30-24)29-21-8-4-19(16-27)5-9-21/h2-14H,1H3,(H,28,29,30)
InChIKeyQALWLMMFAWZDGK-UHFFFAOYSA-N
XLogP5.73
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile (CID 155512366) is 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile is Cc1cc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile?
The InChIKey is QALWLMMFAWZDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O/c1-17-14-22(10-11-23(17)20-6-2-18(15-26)3-7-20)31-24-12-13-28-25(30-24)29-21-8-4-19(16-27)5-9-21/h2-14H,1H3,(H,28,29,30).
What are the key properties of 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile?
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile has a molecular weight of 403.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methylphenyl]benzonitrile is sourced from PubChem (CID 155512366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).