4-(2,4-dioxopyrimidin-1-yl)butanoate

C8H9N2O4- — CID 6954146

IUPAC4-(2,4-dioxopyrimidin-1-yl)butanoate
SMILESO=C([O-])CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)/p-1
InChIKeyQUNMTFIUXOCVPQ-UHFFFAOYSA-M
MW197.17 g/mol
LogP-1.93
Rot. Bonds4

About 4-(2,4-dioxopyrimidin-1-yl)butanoate

4-(2,4-dioxopyrimidin-1-yl)butanoate (PubChem CID 6954146) has the molecular formula C8H9N2O4- and a molecular weight of 197.17 g/mol. Its IUPAC name is 4-(2,4-dioxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Name4-(2,4-dioxopyrimidin-1-yl)butanoate
PubChem CID6954146
Molecular FormulaC8H9N2O4-
Molecular Weight197.17 g/mol
Exact Mass197.06
IUPAC Name4-(2,4-dioxopyrimidin-1-yl)butanoate
SMILESO=C([O-])CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)/p-1
InChIKeyQUNMTFIUXOCVPQ-UHFFFAOYSA-M
XLogP-1.93
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-butylpyrimidine-2,4-dione;methanol;palladium
CID 178051996
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
N-(2-aminophenyl)-4-(2,4-dioxopyrimidin-1-yl)butanamide
CID 28945204
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 63810428
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
1-[3-[bis(chloromethyl)-methylsilyl]propyl]pyrimidine-2,4-dione
CID 10541882

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxopyrimidin-1-yl)butanoate?
The IUPAC name of 4-(2,4-dioxopyrimidin-1-yl)butanoate (CID 6954146) is 4-(2,4-dioxopyrimidin-1-yl)butanoate.
What is the SMILES notation for 4-(2,4-dioxopyrimidin-1-yl)butanoate?
The canonical SMILES for 4-(2,4-dioxopyrimidin-1-yl)butanoate is O=C([O-])CCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 4-(2,4-dioxopyrimidin-1-yl)butanoate?
The InChIKey is QUNMTFIUXOCVPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)/p-1.
What are the key properties of 4-(2,4-dioxopyrimidin-1-yl)butanoate?
4-(2,4-dioxopyrimidin-1-yl)butanoate has a molecular weight of 197.17 g/mol, XLogP of -1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 6954146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).