4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C22H28N2O3S — CID 166606650

IUPAC4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(CCC2CCCCC2)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C22H28N2O3S/c1-2-18-19(13-8-15-6-4-3-5-7-15)23-22(24-21(18)27)28-14-20(26)16-9-11-17(25)12-10-16/h9-12,15,25H,2-8,13-14H2,1H3,(H,23,24,27)
InChIKeyADUXYOCOQBRWFH-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.53
Rot. Bonds8

About 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 166606650) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID166606650
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(CCC2CCCCC2)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C22H28N2O3S/c1-2-18-19(13-8-15-6-4-3-5-7-15)23-22(24-21(18)27)28-14-20(26)16-9-11-17(25)12-10-16/h9-12,15,25H,2-8,13-14H2,1H3,(H,23,24,27)
InChIKeyADUXYOCOQBRWFH-UHFFFAOYSA-N
XLogP4.53
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 166606495
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135955700
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
CID 135955980
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
4-hydroxy-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 680763
2-[(5-ethyl-6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 135442461
1-(4-bromophenyl)-2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 25249673
2-[(5-ethyl-6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135500217
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 166606650) is 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(CCC2CCCCC2)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O.
What is the InChIKey of 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ADUXYOCOQBRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-18-19(13-8-15-6-4-3-5-7-15)23-22(24-21(18)27)28-14-20(26)16-9-11-17(25)12-10-16/h9-12,15,25H,2-8,13-14H2,1H3,(H,23,24,27).
What are the key properties of 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 400.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166606650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).