[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate

C23H23N3O6 — CID 4537963

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23N3O6/c1-3-31-17-11-9-16(10-12-17)22(29)32-14-18(27)19-20(24)26(23(30)25(2)21(19)28)13-15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3
InChIKeyWTRFZYQVINCMKJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.62
Rot. Bonds8

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate (PubChem CID 4537963) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
PubChem CID4537963
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23N3O6/c1-3-31-17-11-9-16(10-12-17)22(29)32-14-18(27)19-20(24)26(23(30)25(2)21(19)28)13-15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3
InChIKeyWTRFZYQVINCMKJ-UHFFFAOYSA-N
XLogP1.62
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate with MolForge

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Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 16503874
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 5237592
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4235248
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4222781
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate (CID 4537963) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate?
The InChIKey is WTRFZYQVINCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-31-17-11-9-16(10-12-17)22(29)32-14-18(27)19-20(24)26(23(30)25(2)21(19)28)13-15-7-5-4-6-8-15/h4-12H,3,13-14,24H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate has a molecular weight of 437.45 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate is sourced from PubChem (CID 4537963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).