5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one

C22H22N2O3S — CID 135537273

IUPAC5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N2O3S/c1-2-3-14-18-20(26)23-22(24(21(18)27)17-12-8-5-9-13-17)28-15-19(25)16-10-6-4-7-11-16/h4-13,26H,2-3,14-15H2,1H3
InChIKeyNIKNJSBEXZNPIS-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.26
Rot. Bonds8

About 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one

5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one (PubChem CID 135537273) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
PubChem CID135537273
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N2O3S/c1-2-3-14-18-20(26)23-22(24(21(18)27)17-12-8-5-9-13-17)28-15-19(25)16-10-6-4-7-11-16/h4-13,26H,2-3,14-15H2,1H3
InChIKeyNIKNJSBEXZNPIS-UHFFFAOYSA-N
XLogP4.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.26
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-2-phenacylsulfanyl-3-phenylpyrimidin-4-one?
The IUPAC name of 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one (CID 135537273) is 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one?
The canonical SMILES for 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one is CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one?
The InChIKey is NIKNJSBEXZNPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-3-14-18-20(26)23-22(24(21(18)27)17-12-8-5-9-13-17)28-15-19(25)16-10-6-4-7-11-16/h4-13,26H,2-3,14-15H2,1H3.
What are the key properties of 5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one?
5-butyl-6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.26, 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-2-phenacylsulfanyl-3-phenylpyrimidin-4-one is sourced from PubChem (CID 135537273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).