ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate

C12H17N3O5 — CID 37258685

IUPACethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-6-13-10(17)8-15-7-5-9(16)14-12(15)19/h5,7H,2-4,6,8H2,1H3,(H,13,17)(H,14,16,19)
InChIKeyQQQDVCPSLVMDAV-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.00
Rot. Bonds7

About ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate

ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate (PubChem CID 37258685) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate
PubChem CID37258685
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-6-13-10(17)8-15-7-5-9(16)14-12(15)19/h5,7H,2-4,6,8H2,1H3,(H,13,17)(H,14,16,19)
InChIKeyQQQDVCPSLVMDAV-UHFFFAOYSA-N
XLogP-1.00
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate (CID 37258685) is ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate?
The InChIKey is QQQDVCPSLVMDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-6-13-10(17)8-15-7-5-9(16)14-12(15)19/h5,7H,2-4,6,8H2,1H3,(H,13,17)(H,14,16,19).
What are the key properties of ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate?
ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of -1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 37258685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).