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

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Related Compounds

Dapivirine
CID 214347
Rilpivirine
CID 6451164
4,6-Diphenylpyrimidin-2-amine
CID 619024
N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
Rilpivirine Hydrochloride
CID 11711114
N-Benzyl-2-phenyl-4-quinazolinamine
CID 780643
Senexin A
CID 56927063
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
4-Amino-2,6-diphenylpyrimidine
CID 619020
4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
N,2-diphenylquinazolin-4-amine
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).