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

C17H16ClFN4O4 — CID 169129136

IUPAC3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1c(CF)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H16ClFN4O4/c1-22-12(8-19)6-16(25)23(17(22)26)9-15-20-14(21-27-15)7-13(24)10-2-4-11(18)5-3-10/h2-6,13,24H,7-9H2,1H3/t13-/m0/s1
InChIKeyIMLJGOJURZTSJJ-ZDUSSCGKSA-N
MW394.79 g/mol
LogP1.38
Rot. Bonds6

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

3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 169129136) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
PubChem CID169129136
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
SMILESCn1c(CF)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H16ClFN4O4/c1-22-12(8-19)6-16(25)23(17(22)26)9-15-20-14(21-27-15)7-13(24)10-2-4-11(18)5-3-10/h2-6,13,24H,7-9H2,1H3/t13-/m0/s1
InChIKeyIMLJGOJURZTSJJ-ZDUSSCGKSA-N
XLogP1.38
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione (CID 169129136) is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione is Cn1c(CF)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is IMLJGOJURZTSJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-22-12(8-19)6-16(25)23(17(22)26)9-15-20-14(21-27-15)7-13(24)10-2-4-11(18)5-3-10/h2-6,13,24H,7-9H2,1H3/t13-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione?
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 394.79 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169129136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).