[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate

C18H21N3O5S — CID 8658638

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2ccccc2SCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5S/c1-3-9-21-15(19)14(16(23)20-18(21)25)12(22)10-26-17(24)11-7-5-6-8-13(11)27-4-2/h5-8H,3-4,9-10,19H2,1-2H3,(H,20,23,25)
InChIKeyXGAFGGBSLWRCCN-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.68
Rot. Bonds8

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate (PubChem CID 8658638) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
PubChem CID8658638
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2ccccc2SCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5S/c1-3-9-21-15(19)14(16(23)20-18(21)25)12(22)10-26-17(24)11-7-5-6-8-13(11)27-4-2/h5-8H,3-4,9-10,19H2,1-2H3,(H,20,23,25)
InChIKeyXGAFGGBSLWRCCN-UHFFFAOYSA-N
XLogP1.68
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517339
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663893
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-bromobenzoate
CID 7783540
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649556
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809896
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569782
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551473
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9336775

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate (CID 8658638) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate is CCCn1c(N)c(C(=O)COC(=O)c2ccccc2SCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The InChIKey is XGAFGGBSLWRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-9-21-15(19)14(16(23)20-18(21)25)12(22)10-26-17(24)11-7-5-6-8-13(11)27-4-2/h5-8H,3-4,9-10,19H2,1-2H3,(H,20,23,25).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8658638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).