4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one

C11H18N2O2S — CID 107771100

IUPAC4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(SC(C)C(C)O)cc(=O)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-6(2)11-12-9(15)5-10(13-11)16-8(4)7(3)14/h5-8,14H,1-4H3,(H,12,13,15)
InChIKeyKJDSQNIUALUHBY-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.75
Rot. Bonds4

About 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 107771100) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID107771100
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(SC(C)C(C)O)cc(=O)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-6(2)11-12-9(15)5-10(13-11)16-8(4)7(3)14/h5-8,14H,1-4H3,(H,12,13,15)
InChIKeyKJDSQNIUALUHBY-UHFFFAOYSA-N
XLogP1.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
2-ethyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771121
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 107771188
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573949
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573959
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574061
2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114574062
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094
4-(2-hydroxyethylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578899
2-ethyl-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578903

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 107771100) is 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(SC(C)C(C)O)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KJDSQNIUALUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-6(2)11-12-9(15)5-10(13-11)16-8(4)7(3)14/h5-8,14H,1-4H3,(H,12,13,15).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 242.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 107771100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).