5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one

C21H20N2O3S — CID 135459335

IUPAC5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H20N2O3S/c1-3-16-19(25)22-21(27-13-18(24)15-10-5-4-6-11-15)23(20(16)26)17-12-8-7-9-14(17)2/h4-12,25H,3,13H2,1-2H3
InChIKeyPCFXHNWEXGXHRE-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.78
Rot. Bonds6

About 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one

5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one (PubChem CID 135459335) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
PubChem CID135459335
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H20N2O3S/c1-3-16-19(25)22-21(27-13-18(24)15-10-5-4-6-11-15)23(20(16)26)17-12-8-7-9-14(17)2/h4-12,25H,3,13H2,1-2H3
InChIKeyPCFXHNWEXGXHRE-UHFFFAOYSA-N
XLogP3.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-benzyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 135427411
N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135512330
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
CID 135449564
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The IUPAC name of 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one (CID 135459335) is 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one is CCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The InChIKey is PCFXHNWEXGXHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-16-19(25)22-21(27-13-18(24)15-10-5-4-6-11-15)23(20(16)26)17-12-8-7-9-14(17)2/h4-12,25H,3,13H2,1-2H3.
What are the key properties of 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135459335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).