1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione

C12H13ClN2O2S — CID 59233926

IUPAC1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCCl)cc1-c1cccs1
InChIInChI=1S/C12H13ClN2O2S/c13-5-1-2-6-15-8-9(10-4-3-7-18-10)11(16)14-12(15)17/h3-4,7-8H,1-2,5-6H2,(H,14,16,17)
InChIKeyYJUBOVYIGCURRV-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.28
Rot. Bonds5

About 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione

1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione (PubChem CID 59233926) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione
PubChem CID59233926
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCCl)cc1-c1cccs1
InChIInChI=1S/C12H13ClN2O2S/c13-5-1-2-6-15-8-9(10-4-3-7-18-10)11(16)14-12(15)17/h3-4,7-8H,1-2,5-6H2,(H,14,16,17)
InChIKeyYJUBOVYIGCURRV-UHFFFAOYSA-N
XLogP2.28
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione (CID 59233926) is 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCCCl)cc1-c1cccs1.
What is the InChIKey of 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The InChIKey is YJUBOVYIGCURRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-5-1-2-6-15-8-9(10-4-3-7-18-10)11(16)14-12(15)17/h3-4,7-8H,1-2,5-6H2,(H,14,16,17).
What are the key properties of 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione has a molecular weight of 284.77 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-5-thiophen-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 59233926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).