5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one

C23H24N2O4S — CID 135408262

IUPAC5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H24N2O4S/c1-3-4-12-17-21(27)24-23(30-15-19(26)16-10-6-5-7-11-16)25(22(17)28)18-13-8-9-14-20(18)29-2/h5-11,13-14,27H,3-4,12,15H2,1-2H3
InChIKeyKWMWXCPLFHNEQT-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.26
Rot. Bonds9

About 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one

5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one (PubChem CID 135408262) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one
PubChem CID135408262
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C23H24N2O4S/c1-3-4-12-17-21(27)24-23(30-15-19(26)16-10-6-5-7-11-16)25(22(17)28)18-13-8-9-14-20(18)29-2/h5-11,13-14,27H,3-4,12,15H2,1-2H3
InChIKeyKWMWXCPLFHNEQT-UHFFFAOYSA-N
XLogP4.26
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The IUPAC name of 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one (CID 135408262) is 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one is CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2OC)c1=O.
What is the InChIKey of 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The InChIKey is KWMWXCPLFHNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-4-12-17-21(27)24-23(30-15-19(26)16-10-6-5-7-11-16)25(22(17)28)18-13-8-9-14-20(18)29-2/h5-11,13-14,27H,3-4,12,15H2,1-2H3.
What are the key properties of 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one?
5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one has a molecular weight of 424.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hydroxy-3-(2-methoxyphenyl)-2-phenacylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135408262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).