5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one

C20H20N2O2S — CID 135413886

IUPAC5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCCOc2ccccc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-15-18(14-16-8-4-2-5-9-16)19(23)22-20(21-15)25-13-12-24-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23)
InChIKeyBLIVYKZHSIHQOE-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.84
Rot. Bonds7

About 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one

5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135413886) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135413886
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCCOc2ccccc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-15-18(14-16-8-4-2-5-9-16)19(23)22-20(21-15)25-13-12-24-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23)
InChIKeyBLIVYKZHSIHQOE-UHFFFAOYSA-N
XLogP3.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
4-amino-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135415843
5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135547375
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 135439347
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one (CID 135413886) is 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one is Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is BLIVYKZHSIHQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-15-18(14-16-8-4-2-5-9-16)19(23)22-20(21-15)25-13-12-24-17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,21,22,23).
What are the key properties of 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one?
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 352.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135413886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).