3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one

C13H20N2O2S — CID 135414712

IUPAC3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIInChI=1S/C13H20N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h5,9,16H,1,6-8H2,2-4H3
InChIKeySQBAWYKPTIKLLW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.76
Rot. Bonds6

About 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one

3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one (PubChem CID 135414712) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
PubChem CID135414712
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIInChI=1S/C13H20N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h5,9,16H,1,6-8H2,2-4H3
InChIKeySQBAWYKPTIKLLW-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one (CID 135414712) is 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one is C=CCSc1nc(O)c(CC)c(=O)n1C(C)CC.
What is the InChIKey of 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The InChIKey is SQBAWYKPTIKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h5,9,16H,1,6-8H2,2-4H3.
What are the key properties of 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one has a molecular weight of 268.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135414712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).