2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile

C16H17N3O — CID 116833524

IUPAC2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ncccn2)c(C)c1C
InChIInChI=1S/C16H17N3O/c1-10-8-14(20-4)11(2)12(3)15(10)13(9-17)16-18-6-5-7-19-16/h5-8,13H,1-4H3
InChIKeyNMDLHUZWUXERTE-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile

2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833524) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833524
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ncccn2)c(C)c1C
InChIInChI=1S/C16H17N3O/c1-10-8-14(20-4)11(2)12(3)15(10)13(9-17)16-18-6-5-7-19-16/h5-8,13H,1-4H3
InChIKeyNMDLHUZWUXERTE-UHFFFAOYSA-N
XLogP3.07
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833233
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
CID 102334301
(1S)-1-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 95423636
2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116851197
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetaldehyde
CID 116939106
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
CID 116975563
methyl 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetate
CID 116856970
1-(4-methoxy-2,3,6-trimethylphenyl)-2-methylsulfanylethanol
CID 116830252

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile (CID 116833524) is 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile is COc1cc(C)c(C(C#N)c2ncccn2)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is NMDLHUZWUXERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10-8-14(20-4)11(2)12(3)15(10)13(9-17)16-18-6-5-7-19-16/h5-8,13H,1-4H3.
What are the key properties of 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile?
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).