3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile

C14H9N5 — CID 3233084

IUPAC3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIInChI=1S/C14H9N5/c15-9-11-2-1-3-12(8-11)14-17-5-4-13(18-14)19-7-6-16-10-19/h1-8,10H
InChIKeyLPYYHWQSSYGPFI-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.20
Rot. Bonds2

About 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile

3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile (PubChem CID 3233084) has the molecular formula C14H9N5 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile
PubChem CID3233084
Molecular FormulaC14H9N5
Molecular Weight247.26 g/mol
Exact Mass247.09
IUPAC Name3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIInChI=1S/C14H9N5/c15-9-11-2-1-3-12(8-11)14-17-5-4-13(18-14)19-7-6-16-10-19/h1-8,10H
InChIKeyLPYYHWQSSYGPFI-UHFFFAOYSA-N
XLogP2.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile (CID 3233084) is 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile is N#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1.
What is the InChIKey of 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile?
The InChIKey is LPYYHWQSSYGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5/c15-9-11-2-1-3-12(8-11)14-17-5-4-13(18-14)19-7-6-16-10-19/h1-8,10H.
What are the key properties of 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile?
3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile has a molecular weight of 247.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 3233084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).