5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one

C18H22N2O2S — CID 135438989

IUPAC5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(C)C)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C18H22N2O2S/c1-4-10-20-17(22)15(11-14-8-6-5-7-9-14)16(21)19-18(20)23-12-13(2)3/h4-9,13,21H,1,10-12H2,2-3H3
InChIKeyKRJXMRUKCGKLEI-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.47
Rot. Bonds7

About 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one

5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one (PubChem CID 135438989) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one
PubChem CID135438989
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(C)C)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C18H22N2O2S/c1-4-10-20-17(22)15(11-14-8-6-5-7-9-14)16(21)19-18(20)23-12-13(2)3/h4-9,13,21H,1,10-12H2,2-3H3
InChIKeyKRJXMRUKCGKLEI-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.47
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

5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40604056
2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
CID 132516723
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one (CID 135438989) is 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCC(C)C)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one?
The InChIKey is KRJXMRUKCGKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-4-10-20-17(22)15(11-14-8-6-5-7-9-14)16(21)19-18(20)23-12-13(2)3/h4-9,13,21H,1,10-12H2,2-3H3.
What are the key properties of 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one?
5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one has a molecular weight of 330.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135438989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).