3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione

C16H14ClFN4O3 — CID 169129273

IUPAC3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione
SMILESCn1cc(F)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H14ClFN4O3/c1-21-8-12(18)15(23)22(16(21)24)9-14-19-13(20-25-14)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyCNTMGHZIJCGXMS-UHFFFAOYSA-N
MW364.76 g/mol
LogP1.56
Rot. Bonds5

About 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione

3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione (PubChem CID 169129273) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione
PubChem CID169129273
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione
SMILESCn1cc(F)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H14ClFN4O3/c1-21-8-12(18)15(23)22(16(21)24)9-14-19-13(20-25-14)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyCNTMGHZIJCGXMS-UHFFFAOYSA-N
XLogP1.56
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione (CID 169129273) is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione is Cn1cc(F)c(=O)n(Cc2nc(CCc3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione?
The InChIKey is CNTMGHZIJCGXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c1-21-8-12(18)15(23)22(16(21)24)9-14-19-13(20-25-14)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8H,4,7,9H2,1H3.
What are the key properties of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione?
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione has a molecular weight of 364.76 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169129273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).