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

C10H16N2O2S — CID 135893852

IUPAC2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCCO)n1
InChIInChI=1S/C10H16N2O2S/c1-2-4-8-7-9(14)12-10(11-8)15-6-3-5-13/h7,13H,2-6H2,1H3,(H,11,12,14)
InChIKeyJXFJHMYEHXGMPE-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.20
Rot. Bonds6

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

2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135893852) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID135893852
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCCO)n1
InChIInChI=1S/C10H16N2O2S/c1-2-4-8-7-9(14)12-10(11-8)15-6-3-5-13/h7,13H,2-6H2,1H3,(H,11,12,14)
InChIKeyJXFJHMYEHXGMPE-UHFFFAOYSA-N
XLogP1.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one (CID 135893852) is 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCCO)n1.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is JXFJHMYEHXGMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-4-8-7-9(14)12-10(11-8)15-6-3-5-13/h7,13H,2-6H2,1H3,(H,11,12,14).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 228.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135893852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).