[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C16H16BrN3O5 — CID 9063761

IUPAC[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1Br
InChIInChI=1S/C16H16BrN3O5/c1-10(11-4-2-3-5-12(11)17)18-14(22)9-25-15(23)8-20-7-6-13(21)19-16(20)24/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,24)/t10-/m1/s1
InChIKeyHFQKAPBJRWBBTN-SNVBAGLBSA-N
MW410.22 g/mol
LogP0.72
Rot. Bonds6

About [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 9063761) has the molecular formula C16H16BrN3O5 and a molecular weight of 410.22 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID9063761
Molecular FormulaC16H16BrN3O5
Molecular Weight410.22 g/mol
Exact Mass409.03
IUPAC Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1Br
InChIInChI=1S/C16H16BrN3O5/c1-10(11-4-2-3-5-12(11)17)18-14(22)9-25-15(23)8-20-7-6-13(21)19-16(20)24/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,24)/t10-/m1/s1
InChIKeyHFQKAPBJRWBBTN-SNVBAGLBSA-N
XLogP0.72
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632771
1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
CID 135219931
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632745
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633271
[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063513
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063517
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011242
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633167
N-[(1R)-1-(2-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81396707
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776785
N-[(1S)-1-(2-bromophenyl)ethyl]-2-propoxyacetamide
CID 113344955
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633263

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 9063761) is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is C[C@@H](NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1Br.
What is the InChIKey of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is HFQKAPBJRWBBTN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrN3O5/c1-10(11-4-2-3-5-12(11)17)18-14(22)9-25-15(23)8-20-7-6-13(21)19-16(20)24/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,21,24)/t10-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 410.22 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9063761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).