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

C21H20N2O3S2 — CID 136687112

IUPACbenzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3S2/c1-15(20(25)26-13-16-8-4-2-5-9-16)28-21-22-17(12-19(24)23-21)14-27-18-10-6-3-7-11-18/h2-12,15H,13-14H2,1H3,(H,22,23,24)
InChIKeyXJRDMYYMOGXUCC-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.29
Rot. Bonds8

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

benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 136687112) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID136687112
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Namebenzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3S2/c1-15(20(25)26-13-16-8-4-2-5-9-16)28-21-22-17(12-19(24)23-21)14-27-18-10-6-3-7-11-18/h2-12,15H,13-14H2,1H3,(H,22,23,24)
InChIKeyXJRDMYYMOGXUCC-UHFFFAOYSA-N
XLogP4.29
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 136687112) is benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate is CC(Sc1nc(CSc2ccccc2)cc(=O)[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is XJRDMYYMOGXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15(20(25)26-13-16-8-4-2-5-9-16)28-21-22-17(12-19(24)23-21)14-27-18-10-6-3-7-11-18/h2-12,15H,13-14H2,1H3,(H,22,23,24).
What are the key properties of benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate?
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 412.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 136687112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).