4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile

C15H14ClN3O — CID 155460524

IUPAC4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile
SMILESCc1nc(C)c(Cl)c(O[C@@H](C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H14ClN3O/c1-9-14(16)15(19-11(3)18-9)20-10(2)13-6-4-12(8-17)5-7-13/h4-7,10H,1-3H3/t10-/m0/s1
InChIKeyDRKAMRYRUBOKFP-JTQLQIEISA-N
MW287.75 g/mol
LogP3.76
Rot. Bonds3

About 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile

4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile (PubChem CID 155460524) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile
PubChem CID155460524
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile
SMILESCc1nc(C)c(Cl)c(O[C@@H](C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H14ClN3O/c1-9-14(16)15(19-11(3)18-9)20-10(2)13-6-4-12(8-17)5-7-13/h4-7,10H,1-3H3/t10-/m0/s1
InChIKeyDRKAMRYRUBOKFP-JTQLQIEISA-N
XLogP3.76
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 61040952
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
2,5-dichloro-4-methyl-6-propan-2-yloxypyridine-3-carbonitrile
CID 86241914
2-[(1S)-1-(4-cyanophenyl)ethoxy]-6-fluorobenzamide
CID 99842144

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile (CID 155460524) is 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile is Cc1nc(C)c(Cl)c(O[C@@H](C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile?
The InChIKey is DRKAMRYRUBOKFP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9-14(16)15(19-11(3)18-9)20-10(2)13-6-4-12(8-17)5-7-13/h4-7,10H,1-3H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile?
4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(5-chloro-2,6-dimethylpyrimidin-4-yl)oxyethyl]benzonitrile is sourced from PubChem (CID 155460524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).