1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone

C13H20N2O2S — CID 111469971

IUPAC1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCCCCCO
InChIInChI=1S/C13H20N2O2S/c1-9-12(10(2)17)13(15-11(3)14-9)18-8-6-4-5-7-16/h16H,4-8H2,1-3H3
InChIKeyLSZWOEBVMRPSBW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.55
Rot. Bonds7

About 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone

1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone (PubChem CID 111469971) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone
PubChem CID111469971
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCCCCCO
InChIInChI=1S/C13H20N2O2S/c1-9-12(10(2)17)13(15-11(3)14-9)18-8-6-4-5-7-16/h16H,4-8H2,1-3H3
InChIKeyLSZWOEBVMRPSBW-UHFFFAOYSA-N
XLogP2.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone (CID 111469971) is 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(C)nc1SCCCCCO.
What is the InChIKey of 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone?
The InChIKey is LSZWOEBVMRPSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-12(10(2)17)13(15-11(3)14-9)18-8-6-4-5-7-16/h16H,4-8H2,1-3H3.
What are the key properties of 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone?
1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone has a molecular weight of 268.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-hydroxypentylsulfanyl)-2,6-dimethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 111469971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).