[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C23H24N4O5S — CID 24980108

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N4O5S/c1-15-8-6-7-11-17(15)33-14-19(29)32-13-18(28)26(2)20-21(24)27(23(31)25-22(20)30)12-16-9-4-3-5-10-16/h3-11H,12-14,24H2,1-2H3,(H,25,30,31)
InChIKeyBJSWTIHAVUWPIW-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.77
Rot. Bonds8

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 24980108) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID24980108
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24N4O5S/c1-15-8-6-7-11-17(15)33-14-19(29)32-13-18(28)26(2)20-21(24)27(23(31)25-22(20)30)12-16-9-4-3-5-10-16/h3-11H,12-14,24H2,1-2H3,(H,25,30,31)
InChIKeyBJSWTIHAVUWPIW-UHFFFAOYSA-N
XLogP1.77
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 24980108) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is BJSWTIHAVUWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-15-8-6-7-11-17(15)33-14-19(29)32-13-18(28)26(2)20-21(24)27(23(31)25-22(20)30)12-16-9-4-3-5-10-16/h3-11H,12-14,24H2,1-2H3,(H,25,30,31).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 468.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24980108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).