4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C13H9BrN4O2 — CID 136701140

IUPAC4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cnc(-c2noc(-c3cc(Br)ccc3O)n2)nc1
InChIInChI=1S/C13H9BrN4O2/c1-7-5-15-11(16-6-7)12-17-13(20-18-12)9-4-8(14)2-3-10(9)19/h2-6,19H,1H3
InChIKeyVWEPGWOHNJOLJE-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.97
Rot. Bonds2

About 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136701140) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136701140
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cnc(-c2noc(-c3cc(Br)ccc3O)n2)nc1
InChIInChI=1S/C13H9BrN4O2/c1-7-5-15-11(16-6-7)12-17-13(20-18-12)9-4-8(14)2-3-10(9)19/h2-6,19H,1H3
InChIKeyVWEPGWOHNJOLJE-UHFFFAOYSA-N
XLogP2.97
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885782
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
4-bromo-2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701048
4-bromo-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885778
4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885829
3-fluoro-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136789984
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-methylphenol
CID 136715466
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
CID 135429377
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136905965
tert-butyl N-[6-[5-(5-bromo-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]carbamate
CID 135429409
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136701140) is 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Cc1cnc(-c2noc(-c3cc(Br)ccc3O)n2)nc1.
What is the InChIKey of 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is VWEPGWOHNJOLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c1-7-5-15-11(16-6-7)12-17-13(20-18-12)9-4-8(14)2-3-10(9)19/h2-6,19H,1H3.
What are the key properties of 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 333.15 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136701140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).