[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate

C24H25N3O6S — CID 55374686

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCn1c(=O)c(C(=O)COC(=O)c2ccccc2S(=O)CC)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N3O6S/c1-3-26-22(29)20(21(25)27(24(26)31)14-16-10-6-5-7-11-16)18(28)15-33-23(30)17-12-8-9-13-19(17)34(32)4-2/h5-13H,3-4,14-15,25H2,1-2H3
InChIKeyLSFLMDWXKLAUMO-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.83
Rot. Bonds9

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 55374686) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID55374686
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCn1c(=O)c(C(=O)COC(=O)c2ccccc2S(=O)CC)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N3O6S/c1-3-26-22(29)20(21(25)27(24(26)31)14-16-10-6-5-7-11-16)18(28)15-33-23(30)17-12-8-9-13-19(17)34(32)4-2/h5-13H,3-4,14-15,25H2,1-2H3
InChIKeyLSFLMDWXKLAUMO-UHFFFAOYSA-N
XLogP1.83
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate with MolForge

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 55372418
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 55373798
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 55373950
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55373717
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55374056

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 55374686) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate is CCn1c(=O)c(C(=O)COC(=O)c2ccccc2S(=O)CC)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is LSFLMDWXKLAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-3-26-22(29)20(21(25)27(24(26)31)14-16-10-6-5-7-11-16)18(28)15-33-23(30)17-12-8-9-13-19(17)34(32)4-2/h5-13H,3-4,14-15,25H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 483.55 g/mol, XLogP of 1.83, 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-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55374686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).