3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one

C28H26N2O5S — CID 35754459

IUPAC3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nc(-c3ccc(OC)cc3)cc2=O)cc1
InChIInChI=1S/C28H26N2O5S/c1-4-35-24-15-9-21(10-16-24)30-27(32)17-25(19-5-11-22(33-2)12-6-19)29-28(30)36-18-26(31)20-7-13-23(34-3)14-8-20/h5-17H,4,18H2,1-3H3
InChIKeyGMCANQZYVABYSO-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.29
Rot. Bonds10

About 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one

3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one (PubChem CID 35754459) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one
PubChem CID35754459
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nc(-c3ccc(OC)cc3)cc2=O)cc1
InChIInChI=1S/C28H26N2O5S/c1-4-35-24-15-9-21(10-16-24)30-27(32)17-25(19-5-11-22(33-2)12-6-19)29-28(30)36-18-26(31)20-7-13-23(34-3)14-8-20/h5-17H,4,18H2,1-3H3
InChIKeyGMCANQZYVABYSO-UHFFFAOYSA-N
XLogP5.29
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide
CID 90486508
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155805828
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
1-(4-bromophenyl)-2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155815708

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one (CID 35754459) is 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one is CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nc(-c3ccc(OC)cc3)cc2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The InChIKey is GMCANQZYVABYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-35-24-15-9-21(10-16-24)30-27(32)17-25(19-5-11-22(33-2)12-6-19)29-28(30)36-18-26(31)20-7-13-23(34-3)14-8-20/h5-17H,4,18H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one?
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one has a molecular weight of 502.59 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 35754459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).