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

C17H16ClFN4O4 — CID 169129170

IUPAC3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1c(F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)n1C
InChIInChI=1S/C17H16ClFN4O4/c1-9-15(19)16(25)23(17(26)22(9)2)8-14-20-13(21-27-14)7-12(24)10-3-5-11(18)6-4-10/h3-6,12,24H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyHUMUTAKPBYFUQB-LBPRGKRZSA-N
MW394.79 g/mol
LogP1.36
Rot. Bonds5

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

3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 169129170) 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]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione
PubChem CID169129170
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]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1c(F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)n1C
InChIInChI=1S/C17H16ClFN4O4/c1-9-15(19)16(25)23(17(26)22(9)2)8-14-20-13(21-27-14)7-12(24)10-3-5-11(18)6-4-10/h3-6,12,24H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyHUMUTAKPBYFUQB-LBPRGKRZSA-N
XLogP1.36
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 ≤ 51.36
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]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione (CID 169129170) is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione is Cc1c(F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)n1C.
What is the InChIKey of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is HUMUTAKPBYFUQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-9-15(19)16(25)23(17(26)22(9)2)8-14-20-13(21-27-14)7-12(24)10-3-5-11(18)6-4-10/h3-6,12,24H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione?
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 394.79 g/mol, XLogP of 1.36, 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-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-fluoro-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 169129170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).