3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline

C12H12BrN3O — CID 14207817

IUPAC3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline
SMILESCCc1ccc(N)cc1Oc1ncc(Br)cn1
InChIInChI=1S/C12H12BrN3O/c1-2-8-3-4-10(14)5-11(8)17-12-15-6-9(13)7-16-12/h3-7H,2,14H2,1H3
InChIKeyMBFIOIJSLBPWOR-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.18
Rot. Bonds3

About 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline

3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline (PubChem CID 14207817) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline
PubChem CID14207817
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline
SMILESCCc1ccc(N)cc1Oc1ncc(Br)cn1
InChIInChI=1S/C12H12BrN3O/c1-2-8-3-4-10(14)5-11(8)17-12-15-6-9(13)7-16-12/h3-7H,2,14H2,1H3
InChIKeyMBFIOIJSLBPWOR-UHFFFAOYSA-N
XLogP3.18
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline (CID 14207817) is 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline is CCc1ccc(N)cc1Oc1ncc(Br)cn1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline?
The InChIKey is MBFIOIJSLBPWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-2-8-3-4-10(14)5-11(8)17-12-15-6-9(13)7-16-12/h3-7H,2,14H2,1H3.
What are the key properties of 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline?
3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline has a molecular weight of 294.15 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)oxy-4-ethylaniline is sourced from PubChem (CID 14207817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).