2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C13H20N2O2S — CID 135435906

IUPAC2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCCCCCC)nc(O)cc1=O
InChIInChI=1S/C13H20N2O2S/c1-3-5-6-7-9-18-13-14-11(16)10-12(17)15(13)8-4-2/h4,10,16H,2-3,5-9H2,1H3
InChIKeyRAMPHVIMWZIGGJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds8

About 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135435906) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135435906
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCCCCCC)nc(O)cc1=O
InChIInChI=1S/C13H20N2O2S/c1-3-5-6-7-9-18-13-14-11(16)10-12(17)15(13)8-4-2/h4,10,16H,2-3,5-9H2,1H3
InChIKeyRAMPHVIMWZIGGJ-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135435906) is 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCCCCCC)nc(O)cc1=O.
What is the InChIKey of 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is RAMPHVIMWZIGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-5-6-7-9-18-13-14-11(16)10-12(17)15(13)8-4-2/h4,10,16H,2-3,5-9H2,1H3.
What are the key properties of 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 268.38 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135435906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).