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

C23H24N2O3S — CID 135438267

IUPAC5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C23H24N2O3S/c1-3-4-13-18-21(27)24-23(29-15-20(26)17-11-6-5-7-12-17)25(22(18)28)19-14-9-8-10-16(19)2/h5-12,14,27H,3-4,13,15H2,1-2H3
InChIKeyBMFRFZMISHVQEX-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.56
Rot. Bonds8

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

5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one (PubChem CID 135438267) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
PubChem CID135438267
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C23H24N2O3S/c1-3-4-13-18-21(27)24-23(29-15-20(26)17-11-6-5-7-12-17)25(22(18)28)19-14-9-8-10-16(19)2/h5-12,14,27H,3-4,13,15H2,1-2H3
InChIKeyBMFRFZMISHVQEX-UHFFFAOYSA-N
XLogP4.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The IUPAC name of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one (CID 135438267) is 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one is CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
The InChIKey is BMFRFZMISHVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-4-13-18-21(27)24-23(29-15-20(26)17-11-6-5-7-12-17)25(22(18)28)19-14-9-8-10-16(19)2/h5-12,14,27H,3-4,13,15H2,1-2H3.
What are the key properties of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one?
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one has a molecular weight of 408.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).