4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile

C26H20N6 — CID 18375990

IUPAC4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile
SMILESCC(Nc1nccc(-n2cnc3ccc(-c4ccc(C#N)cc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H20N6/c1-18(20-5-3-2-4-6-20)30-26-28-14-13-25(31-26)32-17-29-23-12-11-22(15-24(23)32)21-9-7-19(16-27)8-10-21/h2-15,17-18H,1H3,(H,28,30,31)
InChIKeyKIDXFINENWPFOW-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.53
Rot. Bonds5

About 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile

4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile (PubChem CID 18375990) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile
PubChem CID18375990
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile
SMILESCC(Nc1nccc(-n2cnc3ccc(-c4ccc(C#N)cc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H20N6/c1-18(20-5-3-2-4-6-20)30-26-28-14-13-25(31-26)32-17-29-23-12-11-22(15-24(23)32)21-9-7-19(16-27)8-10-21/h2-15,17-18H,1H3,(H,28,30,31)
InChIKeyKIDXFINENWPFOW-UHFFFAOYSA-N
XLogP5.53
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile (CID 18375990) is 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile is CC(Nc1nccc(-n2cnc3ccc(-c4ccc(C#N)cc4)cc32)n1)c1ccccc1.
What is the InChIKey of 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile?
The InChIKey is KIDXFINENWPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6/c1-18(20-5-3-2-4-6-20)30-26-28-14-13-25(31-26)32-17-29-23-12-11-22(15-24(23)32)21-9-7-19(16-27)8-10-21/h2-15,17-18H,1H3,(H,28,30,31).
What are the key properties of 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile?
4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 18375990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).