[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H20N4O5S — CID 8765392

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)n(C)c1=O
InChIInChI=1S/C17H20N4O5S/c1-4-8-21-13(18)12(15(23)20(2)17(21)25)11(22)9-26-16(24)10-6-5-7-19-14(10)27-3/h5-7H,4,8-9,18H2,1-3H3
InChIKeyJRSKXSKDRRSXPR-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.70
Rot. Bonds7

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765392) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765392
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)n(C)c1=O
InChIInChI=1S/C17H20N4O5S/c1-4-8-21-13(18)12(15(23)20(2)17(21)25)11(22)9-26-16(24)10-6-5-7-19-14(10)27-3/h5-7H,4,8-9,18H2,1-3H3
InChIKeyJRSKXSKDRRSXPR-UHFFFAOYSA-N
XLogP0.70
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867659
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864226
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chlorobenzoate
CID 7775795
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 16506407
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526311
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838693
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 16503874

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765392) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is JRSKXSKDRRSXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-4-8-21-13(18)12(15(23)20(2)17(21)25)11(22)9-26-16(24)10-6-5-7-19-14(10)27-3/h5-7H,4,8-9,18H2,1-3H3.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).