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

C26H18ClN5O — CID 161312409

IUPAC4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN5O/c1-16-11-19(14-29)12-17(2)24(16)33-25-23(20-5-7-21(27)8-6-20)15-30-26(32-25)31-22-9-3-18(13-28)4-10-22/h3-12,15H,1-2H3,(H,30,31,32)
InChIKeyVJBHTYQIBAHOKL-UHFFFAOYSA-N
MW451.92 g/mol
LogP6.69
Rot. Bonds5

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

4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 161312409) has the molecular formula C26H18ClN5O and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID161312409
Molecular FormulaC26H18ClN5O
Molecular Weight451.92 g/mol
Exact Mass451.12
IUPAC Name4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN5O/c1-16-11-19(14-29)12-17(2)24(16)33-25-23(20-5-7-21(27)8-6-20)15-30-26(32-25)31-22-9-3-18(13-28)4-10-22/h3-12,15H,1-2H3,(H,30,31,32)
InChIKeyVJBHTYQIBAHOKL-UHFFFAOYSA-N
XLogP6.69
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 161312409) is 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is VJBHTYQIBAHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O/c1-16-11-19(14-29)12-17(2)24(16)33-25-23(20-5-7-21(27)8-6-20)15-30-26(32-25)31-22-9-3-18(13-28)4-10-22/h3-12,15H,1-2H3,(H,30,31,32).
What are the key properties of 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 451.92 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 161312409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).