4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C25H20ClN5 — CID 126624542

IUPAC4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20ClN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyYIFNEVZKJSHELK-UHFFFAOYSA-N
MW425.92 g/mol
LogP6.77
Rot. Bonds5

About 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 126624542) has the molecular formula C25H20ClN5 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID126624542
Molecular FormulaC25H20ClN5
Molecular Weight425.92 g/mol
Exact Mass425.14
IUPAC Name4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20ClN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyYIFNEVZKJSHELK-UHFFFAOYSA-N
XLogP6.77
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 126624542) is 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(Cl)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YIFNEVZKJSHELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 425.92 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-chlorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 126624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).