2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one

C16H20N2O2S — CID 135458838

IUPAC2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESCCc1c(O)nc(SC(C)CC)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H20N2O2S/c1-4-11(3)21-16-17-14(19)13(5-2)15(20)18(16)12-9-7-6-8-10-12/h6-11,19H,4-5H2,1-3H3
InChIKeyUYUYILWKAFCQIO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.39
Rot. Bonds5

About 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one

2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one (PubChem CID 135458838) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
PubChem CID135458838
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESCCc1c(O)nc(SC(C)CC)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H20N2O2S/c1-4-11(3)21-16-17-14(19)13(5-2)15(20)18(16)12-9-7-6-8-10-12/h6-11,19H,4-5H2,1-3H3
InChIKeyUYUYILWKAFCQIO-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one
CID 135885595
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium
CID 27432
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
CID 135542303
5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
CID 135494817
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium
CID 27404
6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
CID 135438914
diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
CID 135959632
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
CID 135459335
3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one
CID 135452723

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one (CID 135458838) is 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one is CCc1c(O)nc(SC(C)CC)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one?
The InChIKey is UYUYILWKAFCQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-11(3)21-16-17-14(19)13(5-2)15(20)18(16)12-9-7-6-8-10-12/h6-11,19H,4-5H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one?
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one is sourced from PubChem (CID 135458838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).