1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

C13H12ClFN2O2 — CID 102861455

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cccc(Cl)c2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-4-3-5-10(14)11(9)15/h3-6H,2,7H2,1H3,(H,16,18,19)
InChIKeyBQCFSZNCYOSIQK-UHFFFAOYSA-N
MW282.70 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (PubChem CID 102861455) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
PubChem CID102861455
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cccc(Cl)c2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-4-3-5-10(14)11(9)15/h3-6H,2,7H2,1H3,(H,16,18,19)
InChIKeyBQCFSZNCYOSIQK-UHFFFAOYSA-N
XLogP1.94
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (CID 102861455) is 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is CCc1cn(Cc2cccc(Cl)c2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is BQCFSZNCYOSIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-4-3-5-10(14)11(9)15/h3-6H,2,7H2,1H3,(H,16,18,19).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 282.70 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 102861455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).