3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C13H10N4O3 — CID 136928477

IUPAC3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCc1nccc(-c2noc(-c3cccc(O)c3O)n2)n1
InChIInChI=1S/C13H10N4O3/c1-7-14-6-5-9(15-7)12-16-13(20-17-12)8-3-2-4-10(18)11(8)19/h2-6,18-19H,1H3
InChIKeyCPWZQARINHPETD-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.91
Rot. Bonds2

About 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928477) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928477
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCc1nccc(-c2noc(-c3cccc(O)c3O)n2)n1
InChIInChI=1S/C13H10N4O3/c1-7-14-6-5-9(15-7)12-16-13(20-17-12)8-3-2-4-10(18)11(8)19/h2-6,18-19H,1H3
InChIKeyCPWZQARINHPETD-UHFFFAOYSA-N
XLogP1.91
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886084
4-chloro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137012886
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 115531546
2-methyl-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137012864
3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115529377
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743077
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928412
2-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 82830253
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136888724
[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 115531552
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529198
2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136898430

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928477) is 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Cc1nccc(-c2noc(-c3cccc(O)c3O)n2)n1.
What is the InChIKey of 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is CPWZQARINHPETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-7-14-6-5-9(15-7)12-16-13(20-17-12)8-3-2-4-10(18)11(8)19/h2-6,18-19H,1H3.
What are the key properties of 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 270.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).