2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid

C9H10N2O6 — CID 56623311

IUPAC2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid
SMILESCC(C)n1c(C(=O)O)c(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O6/c1-3(2)11-5(8(15)16)4(7(13)14)6(12)10-9(11)17/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,12,17)
InChIKeyNJSUZBSTAMOQIV-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.49
Rot. Bonds3

About 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid

2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid (PubChem CID 56623311) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid
PubChem CID56623311
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid
SMILESCC(C)n1c(C(=O)O)c(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O6/c1-3(2)11-5(8(15)16)4(7(13)14)6(12)10-9(11)17/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,12,17)
InChIKeyNJSUZBSTAMOQIV-UHFFFAOYSA-N
XLogP-0.49
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid?
The IUPAC name of 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid (CID 56623311) is 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid?
The canonical SMILES for 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid is CC(C)n1c(C(=O)O)c(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid?
The InChIKey is NJSUZBSTAMOQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-3(2)11-5(8(15)16)4(7(13)14)6(12)10-9(11)17/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,12,17).
What are the key properties of 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid?
2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid has a molecular weight of 242.19 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-3-propan-2-ylpyrimidine-4,5-dicarboxylic acid is sourced from PubChem (CID 56623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).