4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile

C23H16N4 — CID 162662017

IUPAC4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N4/c24-16-17-11-13-20(14-12-17)25-22-15-21(18-7-3-1-4-8-18)26-23(27-22)19-9-5-2-6-10-19/h1-15H,(H,25,26,27)
InChIKeyTUFFINIHFZRIKU-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.43
Rot. Bonds4

About 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile

4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 162662017) has the molecular formula C23H16N4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile
PubChem CID162662017
Molecular FormulaC23H16N4
Molecular Weight348.41 g/mol
Exact Mass348.14
IUPAC Name4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N4/c24-16-17-11-13-20(14-12-17)25-22-15-21(18-7-3-1-4-8-18)26-23(27-22)19-9-5-2-6-10-19/h1-15H,(H,25,26,27)
InChIKeyTUFFINIHFZRIKU-UHFFFAOYSA-N
XLogP5.43
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 214347
CID 214347
CID 6451164
CID 6451164
CID 11711114
CID 11711114
CID 619024
CID 619024
CID 780643
CID 780643
CID 676352
CID 676352
CID 56927063
CID 56927063
CID 5270788
CID 5270788
CID 9814965
CID 9814965
CID 619020
CID 619020
CID 2303947
CID 2303947
CID 698960
CID 698960

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile (CID 162662017) is 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile is N#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is TUFFINIHFZRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4/c24-16-17-11-13-20(14-12-17)25-22-15-21(18-7-3-1-4-8-18)26-23(27-22)19-9-5-2-6-10-19/h1-15H,(H,25,26,27).
What are the key properties of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile?
4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 162662017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).