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

C15H14BrN3O5 — CID 9063596

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O5/c1-9(14(22)17-11-4-2-10(16)3-5-11)24-13(21)8-19-7-6-12(20)18-15(19)23/h2-7,9H,8H2,1H3,(H,17,22)(H,18,20,23)/t9-/m0/s1
InChIKeyCLNUCUVRNDCQOW-VIFPVBQESA-N
MW396.20 g/mol
LogP0.87
Rot. Bonds5

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

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 9063596) has the molecular formula C15H14BrN3O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID9063596
Molecular FormulaC15H14BrN3O5
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O5/c1-9(14(22)17-11-4-2-10(16)3-5-11)24-13(21)8-19-7-6-12(20)18-15(19)23/h2-7,9H,8H2,1H3,(H,17,22)(H,18,20,23)/t9-/m0/s1
InChIKeyCLNUCUVRNDCQOW-VIFPVBQESA-N
XLogP0.87
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate with MolForge

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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-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633040
[(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-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30258304
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 9063596) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-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(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is CLNUCUVRNDCQOW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14BrN3O5/c1-9(14(22)17-11-4-2-10(16)3-5-11)24-13(21)8-19-7-6-12(20)18-15(19)23/h2-7,9H,8H2,1H3,(H,17,22)(H,18,20,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 396.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9063596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).