2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile

C19H23N3O2 — CID 146207844

IUPAC2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile
SMILESCOc1cc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)ncn1
InChIInChI=1S/C19H23N3O2/c1-13(2)7-14(3)11-24-18-6-5-15(8-16(18)10-20)17-9-19(23-4)22-12-21-17/h5-6,8-9,12-14H,7,11H2,1-4H3/t14-/m1/s1
InChIKeyJXUXYQHOSDAALR-CQSZACIVSA-N
MW325.41 g/mol
LogP4.08
Rot. Bonds7

About 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile

2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile (PubChem CID 146207844) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile
PubChem CID146207844
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile
SMILESCOc1cc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)ncn1
InChIInChI=1S/C19H23N3O2/c1-13(2)7-14(3)11-24-18-6-5-15(8-16(18)10-20)17-9-19(23-4)22-12-21-17/h5-6,8-9,12-14H,7,11H2,1-4H3/t14-/m1/s1
InChIKeyJXUXYQHOSDAALR-CQSZACIVSA-N
XLogP4.08
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylpentoxy)-5-(2,3-dimethylpyrido[2,3-b]pyrazin-8-yl)benzonitrile
CID 145286204
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
methyl N-[4-[3-cyano-4-[(2R)-2,4-dimethylpentoxy]phenyl]-3-fluoro-2-pyridinyl]carbamate
CID 145286393
5-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(2,4-dimethylpentoxy)benzonitrile
CID 145286192
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567
[1-[4-(6-chloropyrimidin-4-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150180447
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
5-(6-methoxypyrimidin-4-yl)-1H-indole
CID 56711571
(1R)-1-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 102949718
5-(6-methoxypyrimidin-4-yl)-2-methylphenol
CID 155407722
2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
CID 123728671

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile?
The IUPAC name of 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile (CID 146207844) is 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile is COc1cc(-c2ccc(OC[C@H](C)CC(C)C)c(C#N)c2)ncn1.
What is the InChIKey of 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile?
The InChIKey is JXUXYQHOSDAALR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(2)7-14(3)11-24-18-6-5-15(8-16(18)10-20)17-9-19(23-4)22-12-21-17/h5-6,8-9,12-14H,7,11H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile?
2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile has a molecular weight of 325.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2,4-dimethylpentoxy]-5-(6-methoxypyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 146207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).