3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one

C16H9ClN4O3 — CID 136612981

IUPAC3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cc(-c3ccc(-c4ccco4)c(Cl)c3)ncn2)no1
InChIInChI=1S/C16H9ClN4O3/c17-11-6-9(3-4-10(11)14-2-1-5-23-14)12-7-13(19-8-18-12)15-20-16(22)24-21-15/h1-8H,(H,20,21,22)
InChIKeyXYVUUODGLKIYTK-UHFFFAOYSA-N
MW340.73 g/mol
LogP3.40
Rot. Bonds3

About 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136612981) has the molecular formula C16H9ClN4O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136612981
Molecular FormulaC16H9ClN4O3
Molecular Weight340.73 g/mol
Exact Mass340.04
IUPAC Name3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cc(-c3ccc(-c4ccco4)c(Cl)c3)ncn2)no1
InChIInChI=1S/C16H9ClN4O3/c17-11-6-9(3-4-10(11)14-2-1-5-23-14)12-7-13(19-8-18-12)15-20-16(22)24-21-15/h1-8H,(H,20,21,22)
InChIKeyXYVUUODGLKIYTK-UHFFFAOYSA-N
XLogP3.40
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[5-(3-Chlorophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)pyrimidine
CID 69862743
4-Chloro-6-[2-[3-(2-furyl)phenyl]ethyl]pyrimidin-2-amine
CID 16730554
6-[2-Chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934150
6-[3-Chloro-4-(furan-2-yl)phenyl]pyrimidine-4-carboxylic acid
CID 71282695
4-[3-chloro-4-(furan-2-yl)phenyl]-6-(2H-tetrazol-5-yl)pyrimidine
CID 117677998
3-[6-(7-chloro-1-benzofuran-5-yl)pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 136226727
6-[3-chloro-4-(furan-2-yl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide
CID 137126576
[6-(7-Chloro-1-benzofuran-5-yl)pyrimidine-4-carboximidoyl]carbamic acid
CID 144518893
6-[3-Chloro-4-(furan-2-yl)phenyl]pyrimidine-4-carboximidamide
CID 144518916

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one (CID 136612981) is 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cc(-c3ccc(-c4ccco4)c(Cl)c3)ncn2)no1.
What is the InChIKey of 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XYVUUODGLKIYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3/c17-11-6-9(3-4-10(11)14-2-1-5-23-14)12-7-13(19-8-18-12)15-20-16(22)24-21-15/h1-8H,(H,20,21,22).
What are the key properties of 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 340.73 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-chloro-4-(furan-2-yl)phenyl]pyrimidin-4-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136612981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).