2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate

C15H16N2O3S — CID 135501754

IUPAC2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate
SMILESCSc1nc(C)c(CCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-10-12(13(18)17-15(16-10)21-2)8-9-20-14(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyVLGHIWNOYMSVED-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.20
Rot. Bonds5

About 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate

2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate (PubChem CID 135501754) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate
PubChem CID135501754
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate
SMILESCSc1nc(C)c(CCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c1-10-12(13(18)17-15(16-10)21-2)8-9-20-14(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyVLGHIWNOYMSVED-UHFFFAOYSA-N
XLogP2.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
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
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-chlorobenzenecarboxylate
CID 135463078
Methyl 3-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]benzoate
CID 4521523
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294
Methyl 4-{[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]methyl}benzoate
CID 135496704
methyl 4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136310646

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate?
The IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate (CID 135501754) is 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate.
What is the SMILES notation for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate?
The canonical SMILES for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate is CSc1nc(C)c(CCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate?
The InChIKey is VLGHIWNOYMSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-12(13(18)17-15(16-10)21-2)8-9-20-14(19)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate?
2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)ethyl benzoate is sourced from PubChem (CID 135501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).