2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

C8H10N2O4 — CID 118606689

IUPAC2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)cc[nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-2-5(7(12)13)10-6(11)3-4-9-8(10)14/h3-5H,2H2,1H3,(H,9,14)(H,12,13)
InChIKeyJNTHJTWTVXZXKA-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.43
Rot. Bonds3

About 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid

2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (PubChem CID 118606689) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
PubChem CID118606689
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)cc[nH]c1=O
InChIInChI=1S/C8H10N2O4/c1-2-5(7(12)13)10-6(11)3-4-9-8(10)14/h3-5H,2H2,1H3,(H,9,14)(H,12,13)
InChIKeyJNTHJTWTVXZXKA-UHFFFAOYSA-N
XLogP-0.43
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid (CID 118606689) is 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is CCC(C(=O)O)n1c(=O)cc[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
The InChIKey is JNTHJTWTVXZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-5(7(12)13)10-6(11)3-4-9-8(10)14/h3-5H,2H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid?
2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid has a molecular weight of 198.18 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 118606689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).