2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile

C9H11N3O — CID 176649876

IUPAC2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile
SMILESCC(C)c1ncc(OCC#N)cn1
InChIInChI=1S/C9H11N3O/c1-7(2)9-11-5-8(6-12-9)13-4-3-10/h5-7H,4H2,1-2H3
InChIKeyXILPFOLSEFMKOE-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.50
Rot. Bonds3

About 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile

2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile (PubChem CID 176649876) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile
PubChem CID176649876
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile
SMILESCC(C)c1ncc(OCC#N)cn1
InChIInChI=1S/C9H11N3O/c1-7(2)9-11-5-8(6-12-9)13-4-3-10/h5-7H,4H2,1-2H3
InChIKeyXILPFOLSEFMKOE-UHFFFAOYSA-N
XLogP1.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyanomethoxy)pyrimidine-2-carbonitrile
CID 130683228
3-(2-propan-2-ylpyrimidin-5-yl)oxypropan-1-amine
CID 117229894
2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile
CID 95923462
5-(difluoromethoxy)-2-propan-2-ylpyrimidine;ethane
CID 169118529
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
5-ethyl-2-propan-2-ylpyrimidine
CID 58333368
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2-propan-2-ylpyrimidine-5-thiol
CID 149236616
5-(fluoromethyl)-2-propan-2-ylpyrimidine
CID 121401170

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile?
The IUPAC name of 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile (CID 176649876) is 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile.
What is the SMILES notation for 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile?
The canonical SMILES for 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile is CC(C)c1ncc(OCC#N)cn1.
What is the InChIKey of 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile?
The InChIKey is XILPFOLSEFMKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7(2)9-11-5-8(6-12-9)13-4-3-10/h5-7H,4H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile?
2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile is sourced from PubChem (CID 176649876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).