2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid

C9H12N2O4 — CID 177029709

IUPAC2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid
SMILESCC(C)n1c(=O)ccn(CC(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)11-7(12)3-4-10(9(11)15)5-8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyHBUMYKZYBIZSDS-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.32
Rot. Bonds3

About 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid

2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid (PubChem CID 177029709) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid
PubChem CID177029709
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid
SMILESCC(C)n1c(=O)ccn(CC(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)11-7(12)3-4-10(9(11)15)5-8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyHBUMYKZYBIZSDS-UHFFFAOYSA-N
XLogP-0.32
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid (CID 177029709) is 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid is CC(C)n1c(=O)ccn(CC(=O)O)c1=O.
What is the InChIKey of 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid?
The InChIKey is HBUMYKZYBIZSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(2)11-7(12)3-4-10(9(11)15)5-8(13)14/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid?
2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid has a molecular weight of 212.20 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-propan-2-ylpyrimidin-1-yl)acetic acid is sourced from PubChem (CID 177029709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).