5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole

C7H5ClN4O — CID 63988927

IUPAC5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccncn2)no1
InChIInChI=1S/C7H5ClN4O/c8-3-6-11-7(12-13-6)5-1-2-9-4-10-5/h1-2,4H,3H2
InChIKeyZPBYOBMASVOHIT-UHFFFAOYSA-N
MW196.60 g/mol
LogP1.27
Rot. Bonds2

About 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole

5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole (PubChem CID 63988927) has the molecular formula C7H5ClN4O and a molecular weight of 196.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole
PubChem CID63988927
Molecular FormulaC7H5ClN4O
Molecular Weight196.60 g/mol
Exact Mass196.02
IUPAC Name5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccncn2)no1
InChIInChI=1S/C7H5ClN4O/c8-3-6-11-7(12-13-6)5-1-2-9-4-10-5/h1-2,4H,3H2
InChIKeyZPBYOBMASVOHIT-UHFFFAOYSA-N
XLogP1.27
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole (CID 63988927) is 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole is ClCc1nc(-c2ccncn2)no1.
What is the InChIKey of 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole?
The InChIKey is ZPBYOBMASVOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O/c8-3-6-11-7(12-13-6)5-1-2-9-4-10-5/h1-2,4H,3H2.
What are the key properties of 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole?
5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole has a molecular weight of 196.60 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 63988927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).