3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione

C16H12ClFN4O3 — CID 169129204

IUPAC3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CF)[nH]c(=O)n1Cc1nc(/C=C/c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H12ClFN4O3/c17-11-4-1-10(2-5-11)3-6-13-20-14(25-21-13)9-22-15(23)7-12(8-18)19-16(22)24/h1-7H,8-9H2,(H,19,24)/b6-3+
InChIKeyCTGUEKJGUZKEAL-ZZXKWVIFSA-N
MW362.75 g/mol
LogP2.26
Rot. Bonds5

About 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione

3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 169129204) has the molecular formula C16H12ClFN4O3 and a molecular weight of 362.75 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID169129204
Molecular FormulaC16H12ClFN4O3
Molecular Weight362.75 g/mol
Exact Mass362.06
IUPAC Name3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CF)[nH]c(=O)n1Cc1nc(/C=C/c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H12ClFN4O3/c17-11-4-1-10(2-5-11)3-6-13-20-14(25-21-13)9-22-15(23)7-12(8-18)19-16(22)24/h1-7H,8-9H2,(H,19,24)/b6-3+
InChIKeyCTGUEKJGUZKEAL-ZZXKWVIFSA-N
XLogP2.26
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione (CID 169129204) is 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(CF)[nH]c(=O)n1Cc1nc(/C=C/c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is CTGUEKJGUZKEAL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H12ClFN4O3/c17-11-4-1-10(2-5-11)3-6-13-20-14(25-21-13)9-22-15(23)7-12(8-18)19-16(22)24/h1-7H,8-9H2,(H,19,24)/b6-3+.
What are the key properties of 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione?
3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 362.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(fluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169129204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).