3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole

C8H6BrN3O — CID 67959079

IUPAC3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole
SMILESBrCc1nccc(-c2ccon2)n1
InChIInChI=1S/C8H6BrN3O/c9-5-8-10-3-1-6(11-8)7-2-4-13-12-7/h1-4H,5H2
InChIKeyAZRDUNRSQLPWGM-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.03
Rot. Bonds2

About 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole

3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole (PubChem CID 67959079) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole
PubChem CID67959079
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole
SMILESBrCc1nccc(-c2ccon2)n1
InChIInChI=1S/C8H6BrN3O/c9-5-8-10-3-1-6(11-8)7-2-4-13-12-7/h1-4H,5H2
InChIKeyAZRDUNRSQLPWGM-UHFFFAOYSA-N
XLogP2.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole?
The IUPAC name of 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole (CID 67959079) is 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole?
The canonical SMILES for 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole is BrCc1nccc(-c2ccon2)n1.
What is the InChIKey of 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole?
The InChIKey is AZRDUNRSQLPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-5-8-10-3-1-6(11-8)7-2-4-13-12-7/h1-4H,5H2.
What are the key properties of 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole?
3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole has a molecular weight of 240.06 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pyrimidin-4-yl]-1,2-oxazole is sourced from PubChem (CID 67959079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).