4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile

C25H16ClN5O — CID 155543423

IUPAC4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H16ClN5O/c1-16-12-20(19-6-2-17(14-27)3-7-19)13-22(26)24(16)32-23-10-11-29-25(31-23)30-21-8-4-18(15-28)5-9-21/h2-13H,1H3,(H,29,30,31)
InChIKeyRRHDSDOQUUHQGB-UHFFFAOYSA-N
MW437.89 g/mol
LogP6.38
Rot. Bonds5

About 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile

4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile (PubChem CID 155543423) has the molecular formula C25H16ClN5O and a molecular weight of 437.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile
PubChem CID155543423
Molecular FormulaC25H16ClN5O
Molecular Weight437.89 g/mol
Exact Mass437.10
IUPAC Name4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cc(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H16ClN5O/c1-16-12-20(19-6-2-17(14-27)3-7-19)13-22(26)24(16)32-23-10-11-29-25(31-23)30-21-8-4-18(15-28)5-9-21/h2-13H,1H3,(H,29,30,31)
InChIKeyRRHDSDOQUUHQGB-UHFFFAOYSA-N
XLogP6.38
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile (CID 155543423) is 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)cc(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile?
The InChIKey is RRHDSDOQUUHQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O/c1-16-12-20(19-6-2-17(14-27)3-7-19)13-22(26)24(16)32-23-10-11-29-25(31-23)30-21-8-4-18(15-28)5-9-21/h2-13H,1H3,(H,29,30,31).
What are the key properties of 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile?
4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile has a molecular weight of 437.89 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5-methylphenyl]benzonitrile is sourced from PubChem (CID 155543423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).