4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C13H22N2O2S — CID 1073942

IUPAC4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCc1c(O)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C13H22N2O2S/c1-8(2)5-6-10-11(16)14-13(15-12(10)17)18-7-9(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyGDJLPJFBDUEJNE-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.81
Rot. Bonds6

About 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 1073942) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID1073942
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCc1c(O)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C13H22N2O2S/c1-8(2)5-6-10-11(16)14-13(15-12(10)17)18-7-9(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyGDJLPJFBDUEJNE-UHFFFAOYSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 1073942) is 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCc1c(O)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GDJLPJFBDUEJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(2)5-6-10-11(16)14-13(15-12(10)17)18-7-9(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 270.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 1073942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).