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

C16H18N2O4S — CID 136684427

IUPACbenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOCc1cc(=O)[nH]c(SC(C)C(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H18N2O4S/c1-11(15(20)22-9-12-6-4-3-5-7-12)23-16-17-13(10-21-2)8-14(19)18-16/h3-8,11H,9-10H2,1-2H3,(H,17,18,19)
InChIKeyZGCPVPGGOHAJBJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.14
Rot. Bonds7

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

benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 136684427) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID136684427
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namebenzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCOCc1cc(=O)[nH]c(SC(C)C(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H18N2O4S/c1-11(15(20)22-9-12-6-4-3-5-7-12)23-16-17-13(10-21-2)8-14(19)18-16/h3-8,11H,9-10H2,1-2H3,(H,17,18,19)
InChIKeyZGCPVPGGOHAJBJ-UHFFFAOYSA-N
XLogP2.14
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.14
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]propanoate?
The IUPAC name of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 136684427) is benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is COCc1cc(=O)[nH]c(SC(C)C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is ZGCPVPGGOHAJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11(15(20)22-9-12-6-4-3-5-7-12)23-16-17-13(10-21-2)8-14(19)18-16/h3-8,11H,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
benzyl 2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 334.40 g/mol, XLogP of 2.14, 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]propanoate is sourced from PubChem (CID 136684427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).