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

C25H28N4O5 — CID 55916402

IUPACethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1
InChIInChI=1S/C25H28N4O5/c1-4-28(19-13-9-12-18(14-19)24(32)34-5-2)16-20(30)21-22(26)29(25(33)27(3)23(21)31)15-17-10-7-6-8-11-17/h6-14H,4-5,15-16,26H2,1-3H3
InChIKeyCWUIHQFZPHHEOZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.06
Rot. Bonds9

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

ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate (PubChem CID 55916402) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate
PubChem CID55916402
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1
InChIInChI=1S/C25H28N4O5/c1-4-28(19-13-9-12-18(14-19)24(32)34-5-2)16-20(30)21-22(26)29(25(33)27(3)23(21)31)15-17-10-7-6-8-11-17/h6-14H,4-5,15-16,26H2,1-3H3
InChIKeyCWUIHQFZPHHEOZ-UHFFFAOYSA-N
XLogP2.06
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
[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] 4-(dimethylamino)benzoate
CID 4592474
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 4537963
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 55326335
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate (CID 55916402) is ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1.
What is the InChIKey of ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is CWUIHQFZPHHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-4-28(19-13-9-12-18(14-19)24(32)34-5-2)16-20(30)21-22(26)29(25(33)27(3)23(21)31)15-17-10-7-6-8-11-17/h6-14H,4-5,15-16,26H2,1-3H3.
What are the key properties of ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate has a molecular weight of 464.52 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 55916402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).