3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one

C24H25N3O2S — CID 7748804

IUPAC3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCc3ccccc32)c(SCCc2ccccc2)n1
InChIInChI=1S/C24H25N3O2S/c1-18-16-22(28)27(24(25-18)30-15-13-19-8-3-2-4-9-19)17-23(29)26-14-7-11-20-10-5-6-12-21(20)26/h2-6,8-10,12,16H,7,11,13-15,17H2,1H3
InChIKeyKOWJUXPQGAYLIA-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.87
Rot. Bonds6

About 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one (PubChem CID 7748804) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
PubChem CID7748804
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCc3ccccc32)c(SCCc2ccccc2)n1
InChIInChI=1S/C24H25N3O2S/c1-18-16-22(28)27(24(25-18)30-15-13-19-8-3-2-4-9-19)17-23(29)26-14-7-11-20-10-5-6-12-21(20)26/h2-6,8-10,12,16H,7,11,13-15,17H2,1H3
InChIKeyKOWJUXPQGAYLIA-UHFFFAOYSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one with MolForge

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Related Compounds

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747963
3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748849
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethylquinazolin-4-one
CID 860000
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 90517683
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
ethyl 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4180369
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509577
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-phenylethylamino)ethanone
CID 3191782
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7250932
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 51363612

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one (CID 7748804) is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one is Cc1cc(=O)n(CC(=O)N2CCCc3ccccc32)c(SCCc2ccccc2)n1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The InChIKey is KOWJUXPQGAYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-18-16-22(28)27(24(25-18)30-15-13-19-8-3-2-4-9-19)17-23(29)26-14-7-11-20-10-5-6-12-21(20)26/h2-6,8-10,12,16H,7,11,13-15,17H2,1H3.
What are the key properties of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one has a molecular weight of 419.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-methyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one is sourced from PubChem (CID 7748804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).