benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

C15H16N2O4S — CID 136684368

IUPACbenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N2O4S/c1-20-9-12-7-13(18)17-15(16-12)22-10-14(19)21-8-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,16,17,18)
InChIKeyVWKLEFBUHNNVTH-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.75
Rot. Bonds7

About benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 136684368) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
PubChem CID136684368
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namebenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
SMILESCOCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C15H16N2O4S/c1-20-9-12-7-13(18)17-15(16-12)22-10-14(19)21-8-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,16,17,18)
InChIKeyVWKLEFBUHNNVTH-UHFFFAOYSA-N
XLogP1.75
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate (CID 136684368) is benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is COCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is VWKLEFBUHNNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-9-12-7-13(18)17-15(16-12)22-10-14(19)21-8-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3,(H,16,17,18).
What are the key properties of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate?
benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 320.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 136684368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).