3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione

C17H16ClFN4O4 — CID 169129144

IUPAC3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(Cc2nc([C@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H16ClFN4O4/c1-9-7-22(2)17(26)23(16(9)25)8-12-20-15(21-27-12)13(19)14(24)10-3-5-11(18)6-4-10/h3-7,13-14,24H,8H2,1-2H3/t13-,14+/m1/s1
InChIKeyNDMUVXRUFJKWRJ-KGLIPLIRSA-N
MW394.79 g/mol
LogP1.68
Rot. Bonds5

About 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione

3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione (PubChem CID 169129144) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
PubChem CID169129144
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(Cc2nc([C@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H16ClFN4O4/c1-9-7-22(2)17(26)23(16(9)25)8-12-20-15(21-27-12)13(19)14(24)10-3-5-11(18)6-4-10/h3-7,13-14,24H,8H2,1-2H3/t13-,14+/m1/s1
InChIKeyNDMUVXRUFJKWRJ-KGLIPLIRSA-N
XLogP1.68
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione (CID 169129144) is 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione is Cc1cn(C)c(=O)n(Cc2nc([C@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
The InChIKey is NDMUVXRUFJKWRJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-9-7-22(2)17(26)23(16(9)25)8-12-20-15(21-27-12)13(19)14(24)10-3-5-11(18)6-4-10/h3-7,13-14,24H,8H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione?
3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione has a molecular weight of 394.79 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 169129144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).