[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C16H14N4O5 — CID 7633040

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N4O5/c1-10(15(23)18-12-4-2-11(8-17)3-5-12)25-14(22)9-20-7-6-13(21)19-16(20)24/h2-7,10H,9H2,1H3,(H,18,23)(H,19,21,24)/t10-/m0/s1
InChIKeyOWAJGQLGXQXOHM-JTQLQIEISA-N
MW342.31 g/mol
LogP-0.02
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7633040) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7633040
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N4O5/c1-10(15(23)18-12-4-2-11(8-17)3-5-12)25-14(22)9-20-7-6-13(21)19-16(20)24/h2-7,10H,9H2,1H3,(H,18,23)(H,19,21,24)/t10-/m0/s1
InChIKeyOWAJGQLGXQXOHM-JTQLQIEISA-N
XLogP-0.02
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632935
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063596
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064137
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 8776788
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906790
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793598
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793599
N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 33356226
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7633040) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is C[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is OWAJGQLGXQXOHM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N4O5/c1-10(15(23)18-12-4-2-11(8-17)3-5-12)25-14(22)9-20-7-6-13(21)19-16(20)24/h2-7,10H,9H2,1H3,(H,18,23)(H,19,21,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 342.31 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7633040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).