1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione

C9H12ClFN2O3 — CID 15711270

IUPAC1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione
SMILESCCOC(CCCl)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H12ClFN2O3/c1-2-16-7(3-4-10)13-5-6(11)8(14)12-9(13)15/h5,7H,2-4H2,1H3,(H,12,14,15)
InChIKeyBEQKAWKRVJNGKI-UHFFFAOYSA-N
MW250.66 g/mol
LogP0.84
Rot. Bonds5

About 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione

1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione (PubChem CID 15711270) has the molecular formula C9H12ClFN2O3 and a molecular weight of 250.66 g/mol. Its IUPAC name is 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione
PubChem CID15711270
Molecular FormulaC9H12ClFN2O3
Molecular Weight250.66 g/mol
Exact Mass250.05
IUPAC Name1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione
SMILESCCOC(CCCl)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H12ClFN2O3/c1-2-16-7(3-4-10)13-5-6(11)8(14)12-9(13)15/h5,7H,2-4H2,1H3,(H,12,14,15)
InChIKeyBEQKAWKRVJNGKI-UHFFFAOYSA-N
XLogP0.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 50.84
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-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione (CID 15711270) is 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione is CCOC(CCCl)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione?
The InChIKey is BEQKAWKRVJNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O3/c1-2-16-7(3-4-10)13-5-6(11)8(14)12-9(13)15/h5,7H,2-4H2,1H3,(H,12,14,15).
What are the key properties of 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione?
1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione has a molecular weight of 250.66 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-ethoxypropyl)-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 15711270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).