ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate

C10H12N2O4 — CID 63898720

IUPACethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1cccnc1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-9(14)6-8(13)7-12-5-3-4-11-10(12)15/h3-5H,2,6-7H2,1H3
InChIKeyBDPYHJLBAONIBZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.23
Rot. Bonds5

About ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate

ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate (PubChem CID 63898720) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
PubChem CID63898720
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1cccnc1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-9(14)6-8(13)7-12-5-3-4-11-10(12)15/h3-5H,2,6-7H2,1H3
InChIKeyBDPYHJLBAONIBZ-UHFFFAOYSA-N
XLogP-0.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 43431615
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906
methyl 2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 113252770
methyl 3-hydroxy-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 43623505
ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate
CID 63899098
2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
N-(2-ethylbutyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 113232058
ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate
CID 114217409
ethyl 3-oxo-4-(4-oxoquinolin-1-yl)butanoate
CID 63899087
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 33142762
2-methoxy-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 106107921
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyrimidin-2-one
CID 61226450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate (CID 63898720) is ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate is CCOC(=O)CC(=O)Cn1cccnc1=O.
What is the InChIKey of ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate?
The InChIKey is BDPYHJLBAONIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-9(14)6-8(13)7-12-5-3-4-11-10(12)15/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate?
ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate has a molecular weight of 224.22 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 63898720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).