ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate

C9H12N4O4 — CID 118972563

IUPACethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate
SMILES[H]/N=C(\N)c1cn(CC(=O)OCC)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O4/c1-2-17-6(14)4-13-3-5(7(10)11)8(15)12-9(13)16/h3H,2,4H2,1H3,(H3,10,11)(H,12,15,16)
InChIKeyNYPHRXZMUHPCDK-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.62
Rot. Bonds4

About ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate

ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 118972563) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID118972563
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Nameethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate
SMILES[H]/N=C(\N)c1cn(CC(=O)OCC)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O4/c1-2-17-6(14)4-13-3-5(7(10)11)8(15)12-9(13)16/h3H,2,4H2,1H3,(H3,10,11)(H,12,15,16)
InChIKeyNYPHRXZMUHPCDK-UHFFFAOYSA-N
XLogP-1.62
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
methyl 2-(5-amino-2,4-dioxopyrimidin-1-yl)acetate
CID 63799383
N,N-dimethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethanimidamide
CID 102250967
ethyl 2-(5-bromo-2-imino-1-pyridinyl)acetate;hydrobromide
CID 86652071
ethyl N-[1-(cyanomethyl)-2,4-dioxopyrimidine-5-carbonyl]carbamate
CID 43841771
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
propan-2-yl 2-(5-amino-2,4-dioxopyrimidin-1-yl)acetate
CID 63799198
methyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 637881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate (CID 118972563) is ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate is [H]/N=C(\N)c1cn(CC(=O)OCC)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is NYPHRXZMUHPCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-2-17-6(14)4-13-3-5(7(10)11)8(15)12-9(13)16/h3H,2,4H2,1H3,(H3,10,11)(H,12,15,16).
What are the key properties of ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate?
ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 240.22 g/mol, XLogP of -1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 118972563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).