6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one

C10H14N2O2S — CID 135426517

IUPAC6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one
SMILESC=CCn1c(SCCC)nc(O)cc1=O
InChIInChI=1S/C10H14N2O2S/c1-3-5-12-9(14)7-8(13)11-10(12)15-6-4-2/h3,7,13H,1,4-6H2,2H3
InChIKeyOQXUWRFMVQKUHR-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.64
Rot. Bonds5

About 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one

6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one (PubChem CID 135426517) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one
PubChem CID135426517
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one
SMILESC=CCn1c(SCCC)nc(O)cc1=O
InChIInChI=1S/C10H14N2O2S/c1-3-5-12-9(14)7-8(13)11-10(12)15-6-4-2/h3,7,13H,1,4-6H2,2H3
InChIKeyOQXUWRFMVQKUHR-UHFFFAOYSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2-ethylsulfanyl-6-hydroxypyrimidin-4-one
CID 135441610
6-hydroxy-3,4-dihydro-2H,8H-pyrimido[2,1-b][1,3]thiazin-8-one
CID 135435893
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-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 135458827
2-(butylthio)-1-ethyl-6-hydroxy-4(1H)-pyrimidinone
CID 135420636
2-Butylsulfanyl-6-hydroxy-1-prop-2-enylpyrimidin-4-one
CID 135406754
2-(hexylsulfanyl)-6-hydroxy-1-(prop-2-en-1-yl)pyrimidin-4(1H)-one
CID 135435906
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 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one (CID 135426517) is 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one is C=CCn1c(SCCC)nc(O)cc1=O.
What is the InChIKey of 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one?
The InChIKey is OQXUWRFMVQKUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-5-12-9(14)7-8(13)11-10(12)15-6-4-2/h3,7,13H,1,4-6H2,2H3.
What are the key properties of 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one?
6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one has a molecular weight of 226.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-prop-2-enyl-2-propylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135426517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).