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

C16H15FN4O4 — CID 169129155

IUPAC3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2nc(C[C@H](O)c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C16H15FN4O4/c1-20-7-6-15(23)21(16(20)24)9-14-18-13(19-25-14)8-12(22)10-2-4-11(17)5-3-10/h2-7,12,22H,8-9H2,1H3/t12-/m0/s1
InChIKeyLQUCSXUBZPTXFP-LBPRGKRZSA-N
MW346.32 g/mol
LogP0.39
Rot. Bonds5

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

3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 169129155) has the molecular formula C16H15FN4O4 and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID169129155
Molecular FormulaC16H15FN4O4
Molecular Weight346.32 g/mol
Exact Mass346.11
IUPAC Name3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2nc(C[C@H](O)c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C16H15FN4O4/c1-20-7-6-15(23)21(16(20)24)9-14-18-13(19-25-14)8-12(22)10-2-4-11(17)5-3-10/h2-7,12,22H,8-9H2,1H3/t12-/m0/s1
InChIKeyLQUCSXUBZPTXFP-LBPRGKRZSA-N
XLogP0.39
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.39
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-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 169129155) is 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2nc(C[C@H](O)c3ccc(F)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is LQUCSXUBZPTXFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN4O4/c1-20-7-6-15(23)21(16(20)24)9-14-18-13(19-25-14)8-12(22)10-2-4-11(17)5-3-10/h2-7,12,22H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[3-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 346.32 g/mol, XLogP of 0.39, 5 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-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169129155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).