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

C28H23N5O — CID 159338919

IUPAC4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C)cc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)c1
InChIInChI=1S/C28H23N5O/c1-17-9-18(2)11-23(10-17)25-16-31-28(32-24-7-5-21(14-29)6-8-24)33-27(25)34-26-19(3)12-22(15-30)13-20(26)4/h5-13,16H,1-4H3,(H,31,32,33)
InChIKeyLFWWFKJBKSVGSQ-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.66
Rot. Bonds5

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

4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 159338919) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID159338919
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C)cc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)c1
InChIInChI=1S/C28H23N5O/c1-17-9-18(2)11-23(10-17)25-16-31-28(32-24-7-5-21(14-29)6-8-24)33-27(25)34-26-19(3)12-22(15-30)13-20(26)4/h5-13,16H,1-4H3,(H,31,32,33)
InChIKeyLFWWFKJBKSVGSQ-UHFFFAOYSA-N
XLogP6.66
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 159338919) is 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C)cc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)c1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is LFWWFKJBKSVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-17-9-18(2)11-23(10-17)25-16-31-28(32-24-7-5-21(14-29)6-8-24)33-27(25)34-26-19(3)12-22(15-30)13-20(26)4/h5-13,16H,1-4H3,(H,31,32,33).
What are the key properties of 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 445.53 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-(3,5-dimethylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 159338919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).