3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione

C17H16ClFN4O3 — CID 169129288

IUPAC3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(Cc2nc(CC(F)c3ccc(Cl)cc3)no2)c(=O)n1C
InChIInChI=1S/C17H16ClFN4O3/c1-10-7-16(24)23(17(25)22(10)2)9-15-20-14(21-26-15)8-13(19)11-3-5-12(18)6-4-11/h3-7,13H,8-9H2,1-2H3
InChIKeyKQUUWBGVPVAOPS-UHFFFAOYSA-N
MW378.79 g/mol
LogP2.19
Rot. Bonds5

About 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione

3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 169129288) has the molecular formula C17H16ClFN4O3 and a molecular weight of 378.79 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID169129288
Molecular FormulaC17H16ClFN4O3
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(Cc2nc(CC(F)c3ccc(Cl)cc3)no2)c(=O)n1C
InChIInChI=1S/C17H16ClFN4O3/c1-10-7-16(24)23(17(25)22(10)2)9-15-20-14(21-26-15)8-13(19)11-3-5-12(18)6-4-11/h3-7,13H,8-9H2,1-2H3
InChIKeyKQUUWBGVPVAOPS-UHFFFAOYSA-N
XLogP2.19
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.19
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)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione (CID 169129288) is 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(Cc2nc(CC(F)c3ccc(Cl)cc3)no2)c(=O)n1C.
What is the InChIKey of 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is KQUUWBGVPVAOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O3/c1-10-7-16(24)23(17(25)22(10)2)9-15-20-14(21-26-15)8-13(19)11-3-5-12(18)6-4-11/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione?
3-[[3-[2-(4-chlorophenyl)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 378.79 g/mol, XLogP of 2.19, 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)-2-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 169129288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).