3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile

C13H11N3O2 — CID 63768674

IUPAC3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCn2cnccc2=O)c1
InChIInChI=1S/C13H11N3O2/c14-9-11-2-1-3-12(8-11)18-7-6-16-10-15-5-4-13(16)17/h1-5,8,10H,6-7H2
InChIKeyOYHTYGCVINLRMS-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.19
Rot. Bonds4

About 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile

3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 63768674) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID63768674
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCn2cnccc2=O)c1
InChIInChI=1S/C13H11N3O2/c14-9-11-2-1-3-12(8-11)18-7-6-16-10-15-5-4-13(16)17/h1-5,8,10H,6-7H2
InChIKeyOYHTYGCVINLRMS-UHFFFAOYSA-N
XLogP1.19
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
CID 55237428
3-[2-(4-bromophenoxy)ethyl]pyrimidin-4-one
CID 63769909
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63769527
3-[2-(5,6-dimethylbenzimidazol-1-yl)ethoxy]benzonitrile
CID 112824317
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[2-(5-bromo-4-methoxy-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 75453441
N-(3-cyanophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63768672
3-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrimidin-4-one
CID 55235489
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile (CID 63768674) is 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCn2cnccc2=O)c1.
What is the InChIKey of 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is OYHTYGCVINLRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-9-11-2-1-3-12(8-11)18-7-6-16-10-15-5-4-13(16)17/h1-5,8,10H,6-7H2.
What are the key properties of 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63768674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).