4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C13H10N4O4 — CID 136904552

IUPAC4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCOc1cc(-c2noc(-c3ccc(O)c(O)c3)n2)ncn1
InChIInChI=1S/C13H10N4O4/c1-20-11-5-8(14-6-15-11)12-16-13(21-17-12)7-2-3-9(18)10(19)4-7/h2-6,18-19H,1H3
InChIKeyBKMLTEMTWJRHEU-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.61
Rot. Bonds3

About 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904552) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904552
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCOc1cc(-c2noc(-c3ccc(O)c(O)c3)n2)ncn1
InChIInChI=1S/C13H10N4O4/c1-20-11-5-8(14-6-15-11)12-16-13(21-17-12)7-2-3-9(18)10(19)4-7/h2-6,18-19H,1H3
InChIKeyBKMLTEMTWJRHEU-UHFFFAOYSA-N
XLogP1.61
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 102949476
3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
CID 167832108
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 102949662
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 102949575
1-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 102953000
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 102949607
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 102949561
3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
CID 155954349
5-chloro-2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 102949514
2-[4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496465
5-(6-methoxypyrimidin-4-yl)-2-methylphenol
CID 155407722
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904488

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904552) is 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is COc1cc(-c2noc(-c3ccc(O)c(O)c3)n2)ncn1.
What is the InChIKey of 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is BKMLTEMTWJRHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-20-11-5-8(14-6-15-11)12-16-13(21-17-12)7-2-3-9(18)10(19)4-7/h2-6,18-19H,1H3.
What are the key properties of 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 286.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).