2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C26H28N4O4S — CID 170605268

IUPAC2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(C(C(N)=O)c2ccc3c(n2)CCC(C)(c2cc(C)nc(C)n2)C3=O)cc1
InChIInChI=1S/C26H28N4O4S/c1-5-35(33,34)18-8-6-17(7-9-18)23(25(27)32)21-11-10-19-20(30-21)12-13-26(4,24(19)31)22-14-15(2)28-16(3)29-22/h6-11,14,23H,5,12-13H2,1-4H3,(H2,27,32)
InChIKeyZCFICPJSSVOAJW-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.99
Rot. Bonds6

About 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 170605268) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID170605268
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(C(C(N)=O)c2ccc3c(n2)CCC(C)(c2cc(C)nc(C)n2)C3=O)cc1
InChIInChI=1S/C26H28N4O4S/c1-5-35(33,34)18-8-6-17(7-9-18)23(25(27)32)21-11-10-19-20(30-21)12-13-26(4,24(19)31)22-14-15(2)28-16(3)29-22/h6-11,14,23H,5,12-13H2,1-4H3,(H2,27,32)
InChIKeyZCFICPJSSVOAJW-UHFFFAOYSA-N
XLogP2.99
TPSA132.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 170605268) is 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(C(C(N)=O)c2ccc3c(n2)CCC(C)(c2cc(C)nc(C)n2)C3=O)cc1.
What is the InChIKey of 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is ZCFICPJSSVOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-5-35(33,34)18-8-6-17(7-9-18)23(25(27)32)21-11-10-19-20(30-21)12-13-26(4,24(19)31)22-14-15(2)28-16(3)29-22/h6-11,14,23H,5,12-13H2,1-4H3,(H2,27,32).
What are the key properties of 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 492.60 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 170605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).