3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

C24H16N6 — CID 112881724

IUPAC3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H16N6/c25-15-17-6-4-10-20(12-17)27-22-14-23(28-21-11-5-7-18(13-21)16-26)30-24(29-22)19-8-2-1-3-9-19/h1-14H,(H2,27,28,29,30)
InChIKeyXRGAZZONXVCURX-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.37
Rot. Bonds5

About 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881724) has the molecular formula C24H16N6 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881724
Molecular FormulaC24H16N6
Molecular Weight388.43 g/mol
Exact Mass388.14
IUPAC Name3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H16N6/c25-15-17-6-4-10-20(12-17)27-22-14-23(28-21-11-5-7-18(13-21)16-26)30-24(29-22)19-8-2-1-3-9-19/h1-14H,(H2,27,28,29,30)
InChIKeyXRGAZZONXVCURX-UHFFFAOYSA-N
XLogP5.37
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881212
3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
4-[[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112879566
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881724) is 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(Nc3cccc(C#N)c3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is XRGAZZONXVCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6/c25-15-17-6-4-10-20(12-17)27-22-14-23(28-21-11-5-7-18(13-21)16-26)30-24(29-22)19-8-2-1-3-9-19/h1-14H,(H2,27,28,29,30).
What are the key properties of 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).