3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione

C9H13ClN2O2 — CID 54342580

IUPAC3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c[nH]c(=O)n(CCCCl)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-2-7-6-11-9(14)12(8(7)13)5-3-4-10/h6H,2-5H2,1H3,(H,11,14)
InChIKeyUAAHEULADJCZQW-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.73
Rot. Bonds4

About 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione

3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione (PubChem CID 54342580) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione
PubChem CID54342580
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c[nH]c(=O)n(CCCCl)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-2-7-6-11-9(14)12(8(7)13)5-3-4-10/h6H,2-5H2,1H3,(H,11,14)
InChIKeyUAAHEULADJCZQW-UHFFFAOYSA-N
XLogP0.73
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione (CID 54342580) is 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione is CCc1c[nH]c(=O)n(CCCCl)c1=O.
What is the InChIKey of 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione?
The InChIKey is UAAHEULADJCZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-2-7-6-11-9(14)12(8(7)13)5-3-4-10/h6H,2-5H2,1H3,(H,11,14).
What are the key properties of 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione?
3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione has a molecular weight of 216.67 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-5-ethyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 54342580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).