3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile

C13H11N3O2 — CID 107659015

IUPAC3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ncc(CO)cn1
InChIInChI=1S/C13H11N3O2/c1-9-2-3-10(5-14)4-12(9)18-13-15-6-11(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3
InChIKeyAADUXRQLKZBIFJ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.94
Rot. Bonds3

About 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile

3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile (PubChem CID 107659015) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
PubChem CID107659015
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ncc(CO)cn1
InChIInChI=1S/C13H11N3O2/c1-9-2-3-10(5-14)4-12(9)18-13-15-6-11(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3
InChIKeyAADUXRQLKZBIFJ-UHFFFAOYSA-N
XLogP1.94
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-5-methoxybenzonitrile
CID 103567953
[2-(3,4-dimethylphenoxy)pyrimidin-5-yl]methanol
CID 113387908
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
3-(2-hydrazinyl-5-methylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107662868
2-[2-(4-cyano-2-methylphenoxy)pyrimidin-5-yl]butanamide
CID 140839818
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107655267

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile (CID 107659015) is 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ncc(CO)cn1.
What is the InChIKey of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile?
The InChIKey is AADUXRQLKZBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9-2-3-10(5-14)4-12(9)18-13-15-6-11(8-17)7-16-13/h2-4,6-7,17H,8H2,1H3.
What are the key properties of 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile?
3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-4-methylbenzonitrile is sourced from PubChem (CID 107659015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).