2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid

C13H14N2O4S — CID 79874022

IUPAC2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid
SMILESCCCC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O4S/c1-2-4-9(10-5-3-6-20-10)15-7-8(12(17)18)11(16)14-13(15)19/h3,5-7,9H,2,4H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyLHJIEPSVRXYWMC-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.69
Rot. Bonds5

About 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid (PubChem CID 79874022) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid
PubChem CID79874022
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid
SMILESCCCC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O4S/c1-2-4-9(10-5-3-6-20-10)15-7-8(12(17)18)11(16)14-13(15)19/h3,5-7,9H,2,4H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyLHJIEPSVRXYWMC-UHFFFAOYSA-N
XLogP1.69
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid (CID 79874022) is 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid is CCCC(c1cccs1)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid?
The InChIKey is LHJIEPSVRXYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-4-9(10-5-3-6-20-10)15-7-8(12(17)18)11(16)14-13(15)19/h3,5-7,9H,2,4H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(1-thiophen-2-ylbutyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).