6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide

C27H32N4O4S — CID 170605285

IUPAC6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)C2(C)C=CC3=C(CCC(C)(c4cc(C)nc(C)n4)C3=O)N2)cc1
InChIInChI=1S/C27H32N4O4S/c1-6-36(34,35)20-9-7-19(8-10-20)16-28-25(33)27(5)14-11-21-22(31-27)12-13-26(4,24(21)32)23-15-17(2)29-18(3)30-23/h7-11,14-15,31H,6,12-13,16H2,1-5H3,(H,28,33)
InChIKeyWNUSXCYHWJJYDF-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.00
Rot. Bonds6

About 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide

6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide (PubChem CID 170605285) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide
PubChem CID170605285
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)C2(C)C=CC3=C(CCC(C)(c4cc(C)nc(C)n4)C3=O)N2)cc1
InChIInChI=1S/C27H32N4O4S/c1-6-36(34,35)20-9-7-19(8-10-20)16-28-25(33)27(5)14-11-21-22(31-27)12-13-26(4,24(21)32)23-15-17(2)29-18(3)30-23/h7-11,14-15,31H,6,12-13,16H2,1-5H3,(H,28,33)
InChIKeyWNUSXCYHWJJYDF-UHFFFAOYSA-N
XLogP3.00
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[6-[3-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]amino]-2-oxoethyl]phenyl]sulfonylpropyl]-2-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-6-methyl-5-oxo-7,8-dihydroquinoline-2-carboxamide
CID 170605279
N-[6-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704060
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704013
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704128
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 154751990
(2S)-2-methyl-N-[(4-methylphenyl)methyl]-7-oxoazepane-2-carboxamide
CID 164629620

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide?
The IUPAC name of 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide (CID 170605285) is 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide.
What is the SMILES notation for 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide?
The canonical SMILES for 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)C2(C)C=CC3=C(CCC(C)(c4cc(C)nc(C)n4)C3=O)N2)cc1.
What is the InChIKey of 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide?
The InChIKey is WNUSXCYHWJJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-36(34,35)20-9-7-19(8-10-20)16-28-25(33)27(5)14-11-21-22(31-27)12-13-26(4,24(21)32)23-15-17(2)29-18(3)30-23/h7-11,14-15,31H,6,12-13,16H2,1-5H3,(H,28,33).
What are the key properties of 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide?
6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylpyrimidin-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-2,6-dimethyl-5-oxo-7,8-dihydro-1H-quinoline-2-carboxamide is sourced from PubChem (CID 170605285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).