3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid

C10H14N2O4 — CID 2748599

IUPAC3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyXIDXCFOHGHYXFN-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.34
Rot. Bonds3

About 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid

3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid (PubChem CID 2748599) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
PubChem CID2748599
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyXIDXCFOHGHYXFN-UHFFFAOYSA-N
XLogP-0.34
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid (CID 2748599) is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid is CC(CC(=O)O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
The InChIKey is XIDXCFOHGHYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(4-8(13)14)7-5-11(2)10(16)12(3)9(7)15/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid?
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoic acid is sourced from PubChem (CID 2748599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).