2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one

C16H20N2O2S — CID 136687174

IUPAC2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)OCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-12(2)20-11-14-10-15(19)18-16(17-14)21-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,18,19)
InChIKeyCEMUQAXSRRHZKM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.03
Rot. Bonds7

About 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one

2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one (PubChem CID 136687174) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
PubChem CID136687174
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)OCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-12(2)20-11-14-10-15(19)18-16(17-14)21-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,18,19)
InChIKeyCEMUQAXSRRHZKM-UHFFFAOYSA-N
XLogP3.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136684378
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687252
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-[(4-nitrophenyl)methylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687172
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
CID 135471539
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135402792
N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687202
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one (CID 136687174) is 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one is CC(C)OCc1cc(=O)[nH]c(SCCc2ccccc2)n1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The InChIKey is CEMUQAXSRRHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)20-11-14-10-15(19)18-16(17-14)21-9-8-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136687174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).