6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine

C53H60N8O4S2 — CID 170605275

About 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine

6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine (PubChem CID 170605275) has the molecular formula C53H60N8O4S2 and a molecular weight of 937.25 g/mol. Its IUPAC name is 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine
• PubChem CID: 170605275
• Molecular Formula: C53H60N8O4S2
• Molecular Weight: 937.25 g/mol
• Exact Mass: 936.42
• IUPAC Name: 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine
• SMILES: CCSc1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2cc(C)nc(C)n2)C3=O)cc1.CCSc1ccc(CNC)cc1.Cc1cc(C2(C)CCc3nc(C=O)ccc3C2=O)nc(C)n1
• InChI: InChI=1S/C26H28N4O2S.C17H17N3O2.C10H15NS/c1-5-33-19-8-6-18(7-9-19)15-24(31)30-23-11-10-20-21(29-23)12-13-26(4,25(20)32)22-14-16(2)27-17(3)28-22;1-10-8-15(19-11(2)18-10)17(3)7-6-14-13(16(17)22)5-4-12(9-21)20-14;1-3-12-10-6-4-9(5-7-10)8-11-2/h6-11,14H,5,12-13,15H2,1-4H3,(H,29,30,31);4-5,8-9H,6-7H2,1-3H3;4-7,11H,3,8H2,1-2H3
• InChIKey: HGYCARDXYHJARV-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 169.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.25
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine?

The IUPAC name of 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine (CID 170605275) is 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine.

What is the SMILES notation for 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine?

The canonical SMILES for 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine is CCSc1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2cc(C)nc(C)n2)C3=O)cc1.CCSc1ccc(CNC)cc1.Cc1cc(C2(C)CCc3nc(C=O)ccc3C2=O)nc(C)n1.

What is the InChIKey of 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine?

The InChIKey is HGYCARDXYHJARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S.C17H17N3O2.C10H15NS/c1-5-33-19-8-6-18(7-9-19)15-24(31)30-23-11-10-20-21(29-23)12-13-26(4,25(20)32)22-14-16(2)27-17(3)28-22;1-10-8-15(19-11(2)18-10)17(3)7-6-14-13(16(17)22)5-4-12(9-21)20-14;1-3-12-10-6-4-9(5-7-10)8-11-2/h6-11,14H,5,12-13,15H2,1-4H3,(H,29,30,31);4-5,8-9H,6-7H2,1-3H3;4-7,11H,3,8H2,1-2H3.

What are the key properties of 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine?

6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 937.25 g/mol, XLogP of 9.77, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 170605275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).