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

C24H16N6 — CID 112881727

IUPAC4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H16N6/c25-15-17-6-10-20(11-7-17)27-22-14-23(28-21-12-8-18(16-26)9-13-21)30-24(29-22)19-4-2-1-3-5-19/h1-14H,(H2,27,28,29,30)
InChIKeyYHOILFILDYVLOR-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.37
Rot. Bonds5

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

4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881727) has the molecular formula C24H16N6 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881727
Molecular FormulaC24H16N6
Molecular Weight388.43 g/mol
Exact Mass388.14
IUPAC Name4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H16N6/c25-15-17-6-10-20(11-7-17)27-22-14-23(28-21-12-8-18(16-26)9-13-21)30-24(29-22)19-4-2-1-3-5-19/h1-14H,(H2,27,28,29,30)
InChIKeyYHOILFILDYVLOR-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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881727) is 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YHOILFILDYVLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6/c25-15-17-6-10-20(11-7-17)27-22-14-23(28-21-12-8-18(16-26)9-13-21)30-24(29-22)19-4-2-1-3-5-19/h1-14H,(H2,27,28,29,30).
What are the key properties of 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-(4-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 4-[[6-(4-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).