3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid

C10H12N2O6 — CID 13051091

IUPAC3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid
SMILESCCCCn1c(=O)[nH]c(C(=O)O)c(C(=O)O)c1=O
InChIInChI=1S/C10H12N2O6/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17)
InChIKeyVQADKUROGDTMNS-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.27
Rot. Bonds5

About 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid

3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid (PubChem CID 13051091) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid.

Molecular Properties

Compound Name3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid
PubChem CID13051091
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid
SMILESCCCCn1c(=O)[nH]c(C(=O)O)c(C(=O)O)c1=O
InChIInChI=1S/C10H12N2O6/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17)
InChIKeyVQADKUROGDTMNS-UHFFFAOYSA-N
XLogP-0.27
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Dimethylaminomethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid
CID 1514892
2,6-Dioxo-5-(pyrrolidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CID 17595304
5-[(Dibutylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CID 2053827
5-acetyl-3-ethyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 13051521
5-acetyl-3-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 13051522
1,3,4-Trimethyl-2,6-dioxopyrimidine-5-carboxylic acid
CID 15594829
sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
CID 23664810
sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664811
sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
CID 23664819
potassium 5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate
CID 23664820
potassium 3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664821
potassium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664822

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid?
The IUPAC name of 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid (CID 13051091) is 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid.
What is the SMILES notation for 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid?
The canonical SMILES for 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid is CCCCn1c(=O)[nH]c(C(=O)O)c(C(=O)O)c1=O.
What is the InChIKey of 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid?
The InChIKey is VQADKUROGDTMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17).
What are the key properties of 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid?
3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid has a molecular weight of 256.21 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,4-dioxo-1H-pyrimidine-5,6-dicarboxylic acid is sourced from PubChem (CID 13051091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).