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

C13H9IN4O2 — CID 136886084

IUPAC4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1nccc(-c2noc(-c3cc(I)ccc3O)n2)n1
InChIInChI=1S/C13H9IN4O2/c1-7-15-5-4-10(16-7)12-17-13(20-18-12)9-6-8(14)2-3-11(9)19/h2-6,19H,1H3
InChIKeyVKLHDZQPSXUIQR-UHFFFAOYSA-N
MW380.15 g/mol
LogP2.81
Rot. Bonds2

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

4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136886084) has the molecular formula C13H9IN4O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136886084
Molecular FormulaC13H9IN4O2
Molecular Weight380.15 g/mol
Exact Mass379.98
IUPAC Name4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1nccc(-c2noc(-c3cc(I)ccc3O)n2)n1
InChIInChI=1S/C13H9IN4O2/c1-7-15-5-4-10(16-7)12-17-13(20-18-12)9-6-8(14)2-3-11(9)19/h2-6,19H,1H3
InChIKeyVKLHDZQPSXUIQR-UHFFFAOYSA-N
XLogP2.81
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137012886
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928477
2-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886099
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886075
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 115531546
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886124
4-iodo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885977
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886052
4-bromo-2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701048
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886110
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743077

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136886084) is 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol is Cc1nccc(-c2noc(-c3cc(I)ccc3O)n2)n1.
What is the InChIKey of 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is VKLHDZQPSXUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4O2/c1-7-15-5-4-10(16-7)12-17-13(20-18-12)9-6-8(14)2-3-11(9)19/h2-6,19H,1H3.
What are the key properties of 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 380.15 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136886084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).