ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate

C13H20N4O5 — CID 170005950

IUPACethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H20N4O5/c1-4-22-12(20)8-15-10(18)5-6-14-9-7-11(19)17(3)13(21)16(9)2/h7,14H,4-6,8H2,1-3H3,(H,15,18)
InChIKeyNQKHXUYIJRMHKH-UHFFFAOYSA-N
MW312.33 g/mol
LogP-1.43
Rot. Bonds7

About ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate

ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate (PubChem CID 170005950) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate
PubChem CID170005950
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nameethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCNc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H20N4O5/c1-4-22-12(20)8-15-10(18)5-6-14-9-7-11(19)17(3)13(21)16(9)2/h7,14H,4-6,8H2,1-3H3,(H,15,18)
InChIKeyNQKHXUYIJRMHKH-UHFFFAOYSA-N
XLogP-1.43
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate with MolForge

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Related Compounds

Ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate
CID 25185738
Ethyl 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 293827
Ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 123627599
Ethyl 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoylamino]acetate
CID 17808942
6-Amino-3-carboethoxymethyl-1-propyluracil
CID 19804662
1-(2-Acetoxyethyl)-6-aminouracil
CID 69289087
2-Aminoethyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 69621279
2-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)ethyl acetate
CID 69787855
ethyl 2-[(6-amino-2,4-dioxo-3-propyl-1H-pyrimidin-5-yl)amino]acetate
CID 90972403
ethyl 2-(2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 137320501
Ethyl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate
CID 170005285
Propan-2-yl 3-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]propanoate
CID 170005298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate (CID 170005950) is ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate is CCOC(=O)CNC(=O)CCNc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate?
The InChIKey is NQKHXUYIJRMHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-4-22-12(20)8-15-10(18)5-6-14-9-7-11(19)17(3)13(21)16(9)2/h7,14H,4-6,8H2,1-3H3,(H,15,18).
What are the key properties of ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate?
ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate has a molecular weight of 312.33 g/mol, XLogP of -1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanoylamino]acetate is sourced from PubChem (CID 170005950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).