4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile

C15H11N5O — CID 104677275

IUPAC4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCc1nccc(-c2noc(Cc3ccc(C#N)cc3)n2)n1
InChIInChI=1S/C15H11N5O/c1-10-17-7-6-13(18-10)15-19-14(21-20-15)8-11-2-4-12(9-16)5-3-11/h2-7H,8H2,1H3
InChIKeyFTYPBHPSLBLFLE-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.30
Rot. Bonds3

About 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile

4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (PubChem CID 104677275) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
PubChem CID104677275
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCc1nccc(-c2noc(Cc3ccc(C#N)cc3)n2)n1
InChIInChI=1S/C15H11N5O/c1-10-17-7-6-13(18-10)15-19-14(21-20-15)8-11-2-4-12(9-16)5-3-11/h2-7H,8H2,1H3
InChIKeyFTYPBHPSLBLFLE-UHFFFAOYSA-N
XLogP2.30
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106525160
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529316
4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 103816129
1,1-difluoro-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 113329701
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 113329269
3,3-dimethyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 115531401
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 115531466
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 113329287
1-cyclopropyl-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 113329705
N-ethyl-3-methyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115531504

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (CID 104677275) is 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is Cc1nccc(-c2noc(Cc3ccc(C#N)cc3)n2)n1.
What is the InChIKey of 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The InChIKey is FTYPBHPSLBLFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O/c1-10-17-7-6-13(18-10)15-19-14(21-20-15)8-11-2-4-12(9-16)5-3-11/h2-7H,8H2,1H3.
What are the key properties of 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile has a molecular weight of 277.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 104677275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).