2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile

C17H19N3O — CID 90147908

IUPAC2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCc1ncnc(C)c1-c1ccc(OC(C)(C)C)cc1C#N
InChIInChI=1S/C17H19N3O/c1-11-16(12(2)20-10-19-11)15-7-6-14(8-13(15)9-18)21-17(3,4)5/h6-8,10H,1-5H3
InChIKeyZWLHAKLTTYGSIR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.81
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile

2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile (PubChem CID 90147908) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile
PubChem CID90147908
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCc1ncnc(C)c1-c1ccc(OC(C)(C)C)cc1C#N
InChIInChI=1S/C17H19N3O/c1-11-16(12(2)20-10-19-11)15-7-6-14(8-13(15)9-18)21-17(3,4)5/h6-8,10H,1-5H3
InChIKeyZWLHAKLTTYGSIR-UHFFFAOYSA-N
XLogP3.81
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile?
The IUPAC name of 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile (CID 90147908) is 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile is Cc1ncnc(C)c1-c1ccc(OC(C)(C)C)cc1C#N.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile?
The InChIKey is ZWLHAKLTTYGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-16(12(2)20-10-19-11)15-7-6-14(8-13(15)9-18)21-17(3,4)5/h6-8,10H,1-5H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile?
2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-5-yl)-5-[(2-methylpropan-2-yl)oxy]benzonitrile is sourced from PubChem (CID 90147908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).