[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C19H21N3O7 — CID 7702059

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H21N3O7/c1-11(23)12-5-7-13(8-6-12)28-9-3-4-15(25)29-10-14(24)16-17(20)22(2)19(27)21-18(16)26/h5-8H,3-4,9-10,20H2,1-2H3,(H,21,26,27)
InChIKeyOZZDAEHQGNJCDU-UHFFFAOYSA-N
MW403.39 g/mol
LogP0.44
Rot. Bonds9

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7702059) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID7702059
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H21N3O7/c1-11(23)12-5-7-13(8-6-12)28-9-3-4-15(25)29-10-14(24)16-17(20)22(2)19(27)21-18(16)26/h5-8H,3-4,9-10,20H2,1-2H3,(H,21,26,27)
InChIKeyOZZDAEHQGNJCDU-UHFFFAOYSA-N
XLogP0.44
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7701683
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 35775193
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7716425
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7697476
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704559
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7715552
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7696198
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7699886
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196243

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 7702059) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is OZZDAEHQGNJCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-11(23)12-5-7-13(8-6-12)28-9-3-4-15(25)29-10-14(24)16-17(20)22(2)19(27)21-18(16)26/h5-8H,3-4,9-10,20H2,1-2H3,(H,21,26,27).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 403.39 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7702059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).