5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

C14H16N2O2S — CID 135547375

IUPAC5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(C)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-12(13(17)16-14(15-9)19-3)8-10-4-6-11(18-2)7-5-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeySPTJVJAJDARFKT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.40
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135547375) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135547375
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(C)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-12(13(17)16-14(15-9)19-3)8-10-4-6-11(18-2)7-5-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeySPTJVJAJDARFKT-UHFFFAOYSA-N
XLogP2.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 136687912
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135617939
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
4-methyl-5-(2-methylprop-2-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135431182
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073988
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
4-hydroxy-5-iodo-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 66285983

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135547375) is 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is COc1ccc(Cc2c(C)nc(SC)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is SPTJVJAJDARFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-12(13(17)16-14(15-9)19-3)8-10-4-6-11(18-2)7-5-10/h4-7H,8H2,1-3H3,(H,15,16,17).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 276.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135547375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).