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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Related Compounds

3-Ethyl-2-(ethylthio)-6-hydroxypyrimidin-4(3H)-one
CID 135441610
Ammonium 3-allyl-2-(butylthio)-6-oxo-3,6-dihydropyrimidin-4-olate
CID 16681927
3-allyl-6-hydroxy-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-4(3H)-pyrimidinone
CID 135412461
N,N-diethyl-2-{[4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135420395
N,N-diethyl-2-((1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135401674
3-allyl-2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 135421752
3-allyl-6-hydroxy-2-(propylthio)-4(3H)-pyrimidinone
CID 135426517
3-allyl-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 135458827
1-Ethyl-6-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
CID 135512332
2-(butylthio)-1-ethyl-6-hydroxy-4(1H)-pyrimidinone
CID 135420636
2-Butylsulfanyl-6-hydroxy-1-prop-2-enylpyrimidin-4-one
CID 135406754
N,N-diethyl-2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135501381

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).