[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C15H14BrN3O5 — CID 7633167

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H14BrN3O5/c1-9-6-10(16)2-3-11(9)17-13(21)8-24-14(22)7-19-5-4-12(20)18-15(19)23/h2-6H,7-8H2,1H3,(H,17,21)(H,18,20,23)
InChIKeyLRVAKZURAGZMSP-UHFFFAOYSA-N
MW396.20 g/mol
LogP0.79
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7633167) has the molecular formula C15H14BrN3O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7633167
Molecular FormulaC15H14BrN3O5
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H14BrN3O5/c1-9-6-10(16)2-3-11(9)17-13(21)8-24-14(22)7-19-5-4-12(20)18-15(19)23/h2-6H,7-8H2,1H3,(H,17,21)(H,18,20,23)
InChIKeyLRVAKZURAGZMSP-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632697
[2-(3-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063513
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063575
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632710
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063517
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632745
[2-(4-butylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7602163
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-2-methylphenyl)propanamide
CID 108788652
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063761
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063832
N-(4-chloro-2-methylphenyl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801689

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7633167) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is Cc1cc(Br)ccc1NC(=O)COC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is LRVAKZURAGZMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O5/c1-9-6-10(16)2-3-11(9)17-13(21)8-24-14(22)7-19-5-4-12(20)18-15(19)23/h2-6H,7-8H2,1H3,(H,17,21)(H,18,20,23).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 396.20 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).