2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

C18H21N3O — CID 166222123

IUPAC2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCC(C)c1nc(Oc2ccccc2C#N)cc(C(C)(C)C)n1
InChIInChI=1S/C18H21N3O/c1-12(2)17-20-15(18(3,4)5)10-16(21-17)22-14-9-7-6-8-13(14)11-19/h6-10,12H,1-5H3
InChIKeySHSAXFSQMLFXOD-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.56
Rot. Bonds3

About 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 166222123) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID166222123
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCC(C)c1nc(Oc2ccccc2C#N)cc(C(C)(C)C)n1
InChIInChI=1S/C18H21N3O/c1-12(2)17-20-15(18(3,4)5)10-16(21-17)22-14-9-7-6-8-13(14)11-19/h6-10,12H,1-5H3
InChIKeySHSAXFSQMLFXOD-UHFFFAOYSA-N
XLogP4.56
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-amino-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 80862632
2-(2-cyanophenoxy)benzonitrile
CID 13435570
5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085939
2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
CID 80966111
2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
CID 43517247
2-[(6-hydrazinyl-2-pyridinyl)oxy]benzonitrile
CID 80918520
2-(1-cyanoethoxy)benzonitrile
CID 60644293
2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 106776357
4-chloro-2-propan-2-yl-6-[2-(trifluoromethyl)phenoxy]pyrimidine
CID 80944790
2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80864961
2-[6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80863385
6-(2-methoxyphenoxy)-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80966343

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (CID 166222123) is 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is CC(C)c1nc(Oc2ccccc2C#N)cc(C(C)(C)C)n1.
What is the InChIKey of 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is SHSAXFSQMLFXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12(2)17-20-15(18(3,4)5)10-16(21-17)22-14-9-7-6-8-13(14)11-19/h6-10,12H,1-5H3.
What are the key properties of 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 166222123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).