2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine

C8H10BrN3 — CID 127017331

IUPAC2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine
SMILESCc1nc(N2CCC2)ncc1Br
InChIInChI=1S/C8H10BrN3/c1-6-7(9)5-10-8(11-6)12-3-2-4-12/h5H,2-4H2,1H3
InChIKeyJLBBPIFWBGDQHJ-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.76
Rot. Bonds1

About 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine

2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine (PubChem CID 127017331) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine
PubChem CID127017331
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine
SMILESCc1nc(N2CCC2)ncc1Br
InChIInChI=1S/C8H10BrN3/c1-6-7(9)5-10-8(11-6)12-3-2-4-12/h5H,2-4H2,1H3
InChIKeyJLBBPIFWBGDQHJ-UHFFFAOYSA-N
XLogP1.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine?
The IUPAC name of 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine (CID 127017331) is 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine.
What is the SMILES notation for 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine?
The canonical SMILES for 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine is Cc1nc(N2CCC2)ncc1Br.
What is the InChIKey of 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine?
The InChIKey is JLBBPIFWBGDQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c1-6-7(9)5-10-8(11-6)12-3-2-4-12/h5H,2-4H2,1H3.
What are the key properties of 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine?
2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine has a molecular weight of 228.09 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine is sourced from PubChem (CID 127017331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).