3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline

C13H10FN5O — CID 115529377

IUPAC3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1nccc(-c2noc(-c3c(N)cccc3F)n2)n1
InChIInChI=1S/C13H10FN5O/c1-7-16-6-5-10(17-7)12-18-13(20-19-12)11-8(14)3-2-4-9(11)15/h2-6H,15H2,1H3
InChIKeyDYAHMVFLJRQUSX-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.22
Rot. Bonds2

About 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline

3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115529377) has the molecular formula C13H10FN5O and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115529377
Molecular FormulaC13H10FN5O
Molecular Weight271.26 g/mol
Exact Mass271.09
IUPAC Name3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1nccc(-c2noc(-c3c(N)cccc3F)n2)n1
InChIInChI=1S/C13H10FN5O/c1-7-16-6-5-10(17-7)12-18-13(20-19-12)11-8(14)3-2-4-9(11)15/h2-6H,15H2,1H3
InChIKeyDYAHMVFLJRQUSX-UHFFFAOYSA-N
XLogP2.22
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.22
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

2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743077
2-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 103442788
3-fluoro-2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103372862
3-fluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43443181
[5-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 115529364
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928477
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 115531546
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529316
3-chloro-2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63722767
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107915089
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529198
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115529377) is 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1nccc(-c2noc(-c3c(N)cccc3F)n2)n1.
What is the InChIKey of 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DYAHMVFLJRQUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O/c1-7-16-6-5-10(17-7)12-18-13(20-19-12)11-8(14)3-2-4-9(11)15/h2-6H,15H2,1H3.
What are the key properties of 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 271.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115529377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).