4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline

C12H8BrN5O — CID 115296534

IUPAC4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Br)c(-c2nc(-c3ncccn3)no2)c1
InChIInChI=1S/C12H8BrN5O/c13-9-3-2-7(14)6-8(9)12-17-11(18-19-12)10-15-4-1-5-16-10/h1-6H,14H2
InChIKeyKLUCDWXJFWAQDV-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline

4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 115296534) has the molecular formula C12H8BrN5O and a molecular weight of 318.13 g/mol. Its IUPAC name is 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID115296534
Molecular FormulaC12H8BrN5O
Molecular Weight318.13 g/mol
Exact Mass316.99
IUPAC Name4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(Br)c(-c2nc(-c3ncccn3)no2)c1
InChIInChI=1S/C12H8BrN5O/c13-9-3-2-7(14)6-8(9)12-17-11(18-19-12)10-15-4-1-5-16-10/h1-6H,14H2
InChIKeyKLUCDWXJFWAQDV-UHFFFAOYSA-N
XLogP2.54
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788922
4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296620
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
4-chloro-3-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103442570
5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
5-(2-bromophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 750612
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795586
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline (CID 115296534) is 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline is Nc1ccc(Br)c(-c2nc(-c3ncccn3)no2)c1.
What is the InChIKey of 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is KLUCDWXJFWAQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O/c13-9-3-2-7(14)6-8(9)12-17-11(18-19-12)10-15-4-1-5-16-10/h1-6H,14H2.
What are the key properties of 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline?
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 318.13 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 115296534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).