3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C21H22N4O — CID 145469786

IUPAC3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(C)nc(C)n3)cc2[nH]c1=O
InChIInChI=1S/C21H22N4O/c1-5-15-9-16-6-7-17(10-19(16)25-20(15)26)21(4,12-22)11-18-8-13(2)23-14(3)24-18/h6-10H,5,11H2,1-4H3,(H,25,26)
InChIKeyAIPMVJVFYZGENN-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.52
Rot. Bonds4

About 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 145469786) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
PubChem CID145469786
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cc(C)nc(C)n3)cc2[nH]c1=O
InChIInChI=1S/C21H22N4O/c1-5-15-9-16-6-7-17(10-19(16)25-20(15)26)21(4,12-22)11-18-8-13(2)23-14(3)24-18/h6-10H,5,11H2,1-4H3,(H,25,26)
InChIKeyAIPMVJVFYZGENN-UHFFFAOYSA-N
XLogP3.52
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(2-methoxy-6-methyl-4-pyridinyl)-2-methylpropanenitrile
CID 70290208
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393485
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59392991
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanenitrile
CID 59392960
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 59393456
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-[3-(methylamino)phenyl]propanenitrile
CID 59392989
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-(methoxymethyl)phenyl]-2-methylpropanenitrile
CID 59393308
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 145469786) is 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3cc(C)nc(C)n3)cc2[nH]c1=O.
What is the InChIKey of 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is AIPMVJVFYZGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-5-15-9-16-6-7-17(10-19(16)25-20(15)26)21(4,12-22)11-18-8-13(2)23-14(3)24-18/h6-10H,5,11H2,1-4H3,(H,25,26).
What are the key properties of 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 346.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 145469786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).