5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C24H25N3O3S — CID 135952827

IUPAC5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)N3CCCc4ccccc43)c(=O)[nH]2)c1
InChIInChI=1S/C24H25N3O3S/c1-16-20(14-22(28)27-12-6-9-18-8-3-4-11-21(18)27)23(29)26-24(25-16)31-15-17-7-5-10-19(13-17)30-2/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,25,26,29)
InChIKeySTYXMNVJGKXIDA-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.90
Rot. Bonds6

About 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135952827) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135952827
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)N3CCCc4ccccc43)c(=O)[nH]2)c1
InChIInChI=1S/C24H25N3O3S/c1-16-20(14-22(28)27-12-6-9-18-8-3-4-11-21(18)27)23(29)26-24(25-16)31-15-17-7-5-10-19(13-17)30-2/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,25,26,29)
InChIKeySTYXMNVJGKXIDA-UHFFFAOYSA-N
XLogP3.90
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952814
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616464
N-(2-ethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616427
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616415
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-[(3-methoxyphenyl)methyl]azanium
CID 2392926
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
CID 136616421
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 136616364
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135952827) is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is COc1cccc(CSc2nc(C)c(CC(=O)N3CCCc4ccccc43)c(=O)[nH]2)c1.
What is the InChIKey of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is STYXMNVJGKXIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-20(14-22(28)27-12-6-9-18-8-3-4-11-21(18)27)23(29)26-24(25-16)31-15-17-7-5-10-19(13-17)30-2/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,25,26,29).
What are the key properties of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 435.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135952827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).