4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one

C15H18N2O2S — CID 135492798

IUPAC4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCOCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H18N2O2S/c1-11-13(14(18)17-15(16-11)20-2)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,16,17,18)
InChIKeyIEDCTDRDSDUVBW-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.56
Rot. Bonds6

About 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one

4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one (PubChem CID 135492798) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one
PubChem CID135492798
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(CCOCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H18N2O2S/c1-11-13(14(18)17-15(16-11)20-2)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,16,17,18)
InChIKeyIEDCTDRDSDUVBW-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.56
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

4-benzyl-2-(benzyloxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 135924220
benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155521490
5-{2-[(4-fluorobenzyl)oxy]ethyl}-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135439625
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
4-benzyl-2-(benzyloxymethylsulfanyl)-1H-pyrimidin-6-one
CID 135434802
2-(benzyloxymethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 136034037
4-benzyl-2-(benzyloxymethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 136310593
2-(benzyloxymethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-1H-pyrimidin-6-one
CID 136310602
2-(benzyloxymethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-iodo-1H-pyrimidin-6-one
CID 136310610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one (CID 135492798) is 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one is CSc1nc(C)c(CCOCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one?
The InChIKey is IEDCTDRDSDUVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-13(14(18)17-15(16-11)20-2)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,16,17,18).
What are the key properties of 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one?
4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-5-(2-phenylmethoxyethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135492798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).