ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate

C9H13N3O4 — CID 123627599

IUPACethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2-3,5,10H2,1H3,(H,11,14,15)
InChIKeyARUMYNOFPBXKLH-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.44
Rot. Bonds4

About ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate

ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 123627599) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID123627599
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2-3,5,10H2,1H3,(H,11,14,15)
InChIKeyARUMYNOFPBXKLH-UHFFFAOYSA-N
XLogP-1.44
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 2822103
Ethyl 2-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate
CID 746586
Ethyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 565853
ethyl 2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 14118332
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
Methyl 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 3757668
Ethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11775861
N1-tert-butyloxycarbonylmethylthymine
CID 12162660
ThyPropOate
CID 15138291
methyl 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanoate
CID 69940201
Allyl (5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetate
CID 376609
ethyl (2S)-2-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-(2-oxopyrrolidin-1-yl)acetate
CID 95987859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate (CID 123627599) is ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1cc(CN)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is ARUMYNOFPBXKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2-3,5,10H2,1H3,(H,11,14,15).
What are the key properties of ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate?
ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 227.22 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 123627599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).