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

C10H16N2O2S — CID 114578929

IUPAC4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)10-11-8(14)6-9(12-10)15-5-3-4-13/h6-7,13H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyZZWNKOCHNZVPCU-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.37
Rot. Bonds5

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

4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114578929) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114578929
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)10-11-8(14)6-9(12-10)15-5-3-4-13/h6-7,13H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyZZWNKOCHNZVPCU-UHFFFAOYSA-N
XLogP1.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65138400
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355154
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
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
methyl 2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoate
CID 113602934
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 113706758
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573938
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 114578929) is 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(SCCCO)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZZWNKOCHNZVPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)10-11-8(14)6-9(12-10)15-5-3-4-13/h6-7,13H,3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 228.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).