3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one

C19H24N2O3S — CID 135904888

IUPAC3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one
SMILESCCC[C@H](C)c1c(O)nc(SCC(=O)c2ccccc2)n(CC)c1=O
InChIInChI=1S/C19H24N2O3S/c1-4-9-13(3)16-17(23)20-19(21(5-2)18(16)24)25-12-15(22)14-10-7-6-8-11-14/h6-8,10-11,13,23H,4-5,9,12H2,1-3H3/t13-/m0/s1
InChIKeyKBPPRXIYXCMKLX-ZDUSSCGKSA-N
MW360.48 g/mol
LogP3.85
Rot. Bonds8

About 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one

3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one (PubChem CID 135904888) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one
PubChem CID135904888
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one
SMILESCCC[C@H](C)c1c(O)nc(SCC(=O)c2ccccc2)n(CC)c1=O
InChIInChI=1S/C19H24N2O3S/c1-4-9-13(3)16-17(23)20-19(21(5-2)18(16)24)25-12-15(22)14-10-7-6-8-11-14/h6-8,10-11,13,23H,4-5,9,12H2,1-3H3/t13-/m0/s1
InChIKeyKBPPRXIYXCMKLX-ZDUSSCGKSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethyl-4-hydroxy-6-oxo-5-pentan-2-ylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135527883
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
CID 135459335
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360363
N-[2-[4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]ethyl]methanesulfonamide
CID 24527911

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one (CID 135904888) is 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one is CCC[C@H](C)c1c(O)nc(SCC(=O)c2ccccc2)n(CC)c1=O.
What is the InChIKey of 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one?
The InChIKey is KBPPRXIYXCMKLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-4-9-13(3)16-17(23)20-19(21(5-2)18(16)24)25-12-15(22)14-10-7-6-8-11-14/h6-8,10-11,13,23H,4-5,9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one?
3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one has a molecular weight of 360.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-5-[(2S)-pentan-2-yl]-2-phenacylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135904888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).