4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine

C12H11BrN4O — CID 58548131

IUPAC4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine
SMILESBrc1cccnc1OC1CN(c2ccncn2)C1
InChIInChI=1S/C12H11BrN4O/c13-10-2-1-4-15-12(10)18-9-6-17(7-9)11-3-5-14-8-16-11/h1-5,8-9H,6-7H2
InChIKeyXZMUGIWXZCXQLB-UHFFFAOYSA-N
MW307.15 g/mol
LogP1.90
Rot. Bonds3

About 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine

4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine (PubChem CID 58548131) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine
PubChem CID58548131
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine
SMILESBrc1cccnc1OC1CN(c2ccncn2)C1
InChIInChI=1S/C12H11BrN4O/c13-10-2-1-4-15-12(10)18-9-6-17(7-9)11-3-5-14-8-16-11/h1-5,8-9H,6-7H2
InChIKeyXZMUGIWXZCXQLB-UHFFFAOYSA-N
XLogP1.90
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine?
The IUPAC name of 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine (CID 58548131) is 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine.
What is the SMILES notation for 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine?
The canonical SMILES for 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine is Brc1cccnc1OC1CN(c2ccncn2)C1.
What is the InChIKey of 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine?
The InChIKey is XZMUGIWXZCXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-10-2-1-4-15-12(10)18-9-6-17(7-9)11-3-5-14-8-16-11/h1-5,8-9H,6-7H2.
What are the key properties of 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine?
4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine has a molecular weight of 307.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]pyrimidine is sourced from PubChem (CID 58548131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).