3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione

C17H14ClFN4O3 — CID 169129254

IUPAC3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1c(CF)cc(=O)n(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H14ClFN4O3/c1-22-13(9-19)8-16(24)23(17(22)25)10-15-20-14(21-26-15)7-4-11-2-5-12(18)6-3-11/h2-8H,9-10H2,1H3/b7-4+
InChIKeyJWTAVLLYASATOJ-QPJJXVBHSA-N
MW376.78 g/mol
LogP2.27
Rot. Bonds5

About 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione

3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 169129254) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
PubChem CID169129254
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1c(CF)cc(=O)n(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H14ClFN4O3/c1-22-13(9-19)8-16(24)23(17(22)25)10-15-20-14(21-26-15)7-4-11-2-5-12(18)6-3-11/h2-8H,9-10H2,1H3/b7-4+
InChIKeyJWTAVLLYASATOJ-QPJJXVBHSA-N
XLogP2.27
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione (CID 169129254) is 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione is Cn1c(CF)cc(=O)n(Cc2nc(/C=C/c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is JWTAVLLYASATOJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-22-13(9-19)8-16(24)23(17(22)25)10-15-20-14(21-26-15)7-4-11-2-5-12(18)6-3-11/h2-8H,9-10H2,1H3/b7-4+.
What are the key properties of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 376.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169129254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).