3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one

C25H27N3O3S — CID 135535458

IUPAC3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)N2CCCc3ccccc32)nc(O)cc1=O
InChIInChI=1S/C25H27N3O3S/c1-3-17-10-7-11-18(4-2)24(17)28-22(30)15-21(29)26-25(28)32-16-23(31)27-14-8-12-19-9-5-6-13-20(19)27/h5-7,9-11,13,15,29H,3-4,8,12,14,16H2,1-2H3
InChIKeyOTVDIPSHGGHOCF-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.13
Rot. Bonds6

About 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one

3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one (PubChem CID 135535458) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
PubChem CID135535458
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)N2CCCc3ccccc32)nc(O)cc1=O
InChIInChI=1S/C25H27N3O3S/c1-3-17-10-7-11-18(4-2)24(17)28-22(30)15-21(29)26-25(28)32-16-23(31)27-14-8-12-19-9-5-6-13-20(19)27/h5-7,9-11,13,15,29H,3-4,8,12,14,16H2,1-2H3
InChIKeyOTVDIPSHGGHOCF-UHFFFAOYSA-N
XLogP4.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135432371
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
3-methyl-6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 3406118
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
2-{[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 135465278
5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135498992
7-(3,4-dihydro-2H-quinolin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4233844
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]ethanone
CID 1283412
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3169097
6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 3242984
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4188760
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 5058057

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one (CID 135535458) is 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one is CCc1cccc(CC)c1-n1c(SCC(=O)N2CCCc3ccccc32)nc(O)cc1=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
The InChIKey is OTVDIPSHGGHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-3-17-10-7-11-18(4-2)24(17)28-22(30)15-21(29)26-25(28)32-16-23(31)27-14-8-12-19-9-5-6-13-20(19)27/h5-7,9-11,13,15,29H,3-4,8,12,14,16H2,1-2H3.
What are the key properties of 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one?
3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135535458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).