2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid

C12H12N2O4S — CID 79874254

IUPAC2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(Cc1ccsc1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H12N2O4S/c1-7(4-8-2-3-19-6-8)14-5-9(11(16)17)10(15)13-12(14)18/h2-3,5-7H,4H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyBDTJNWPNJPSZMR-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.10
Rot. Bonds4

About 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 79874254) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid
PubChem CID79874254
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(Cc1ccsc1)n1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H12N2O4S/c1-7(4-8-2-3-19-6-8)14-5-9(11(16)17)10(15)13-12(14)18/h2-3,5-7H,4H2,1H3,(H,16,17)(H,13,15,18)
InChIKeyBDTJNWPNJPSZMR-UHFFFAOYSA-N
XLogP1.10
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.10
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-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid (CID 79874254) is 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid is CC(Cc1ccsc1)n1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is BDTJNWPNJPSZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7(4-8-2-3-19-6-8)14-5-9(11(16)17)10(15)13-12(14)18/h2-3,5-7H,4H2,1H3,(H,16,17)(H,13,15,18).
What are the key properties of 2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(1-thiophen-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.10, 4 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-3-ylpropan-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).