1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione

C11H11ClN2O2S — CID 59337593

IUPAC1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCl)cc1-c1cccs1
InChIInChI=1S/C11H11ClN2O2S/c12-4-2-5-14-7-8(9-3-1-6-17-9)10(15)13-11(14)16/h1,3,6-7H,2,4-5H2,(H,13,15,16)
InChIKeyPHUGKYQKEQNGFW-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.89
Rot. Bonds4

About 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione

1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione (PubChem CID 59337593) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione
PubChem CID59337593
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCl)cc1-c1cccs1
InChIInChI=1S/C11H11ClN2O2S/c12-4-2-5-14-7-8(9-3-1-6-17-9)10(15)13-11(14)16/h1,3,6-7H,2,4-5H2,(H,13,15,16)
InChIKeyPHUGKYQKEQNGFW-UHFFFAOYSA-N
XLogP1.89
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione (CID 59337593) is 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCCl)cc1-c1cccs1.
What is the InChIKey of 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
The InChIKey is PHUGKYQKEQNGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c12-4-2-5-14-7-8(9-3-1-6-17-9)10(15)13-11(14)16/h1,3,6-7H,2,4-5H2,(H,13,15,16).
What are the key properties of 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione?
1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione has a molecular weight of 270.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5-thiophen-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 59337593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).