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

C16H18N4O5S — CID 8765433

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-3-7-20-12(17)11(13(22)19-16(20)24)10(21)8-25-15(23)9-5-4-6-18-14(9)26-2/h4-6H,3,7-8,17H2,1-2H3,(H,19,22,24)
InChIKeyPNNQOKXWVKSYBC-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.69
Rot. Bonds7

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

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765433) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765433
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-3-7-20-12(17)11(13(22)19-16(20)24)10(21)8-25-15(23)9-5-4-6-18-14(9)26-2/h4-6H,3,7-8,17H2,1-2H3,(H,19,22,24)
InChIKeyPNNQOKXWVKSYBC-UHFFFAOYSA-N
XLogP0.69
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2365800
(3,3-Dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
CID 2381986
2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2419067
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
Ethyl 4-methyl-6-(((2-(methylthio)nicotinoyl)oxy)methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4875653
2-(Benzylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2338278
[2-(Cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2584241
Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589
Ethyl 2-{[2-(sec-butylamino)-2-oxoethyl]thio}nicotinate
CID 3239603

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765433) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is PNNQOKXWVKSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-7-20-12(17)11(13(22)19-16(20)24)10(21)8-25-15(23)9-5-4-6-18-14(9)26-2/h4-6H,3,7-8,17H2,1-2H3,(H,19,22,24).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).