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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Related Compounds

2-methoxy-4,6-dimethyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine
CID 118445649
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]furo[3,2-c]pyridine-3-carbonitrile
CID 90142202
5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile
CID 123602234
6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
CID 126980977
5-methoxy-2-pyrimidin-2-ylbenzonitrile
CID 121010677
6-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyridin-2-amine
CID 118445576
4-methyl-5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]pyridazine
CID 118445654
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
3,5-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxidopyridazin-1-ium
CID 118445642
trichloro-[4-[(2-methylpropan-2-yl)oxy]phenyl]silane
CID 71403071
4-[2-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3,5-dimethylpyridazine
CID 118445645
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643

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).