[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C24H25N3O5S — CID 41408166

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16-8-10-18(11-9-16)33-13-12-20(29)32-15-19(28)21-22(25)27(24(31)26(2)23(21)30)14-17-6-4-3-5-7-17/h3-11H,12-15,25H2,1-2H3
InChIKeyVLGOBWRPUZWEJU-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.39
Rot. Bonds9

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 41408166) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID41408166
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16-8-10-18(11-9-16)33-13-12-20(29)32-15-19(28)21-22(25)27(24(31)26(2)23(21)30)14-17-6-4-3-5-7-17/h3-11H,12-15,25H2,1-2H3
InChIKeyVLGOBWRPUZWEJU-UHFFFAOYSA-N
XLogP2.39
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 41408166) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is VLGOBWRPUZWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16-8-10-18(11-9-16)33-13-12-20(29)32-15-19(28)21-22(25)27(24(31)26(2)23(21)30)14-17-6-4-3-5-7-17/h3-11H,12-15,25H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 467.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 41408166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).