3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline

C12H12BrN3O2 — CID 106997973

IUPAC3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline
SMILESCOc1nc(Oc2cc(N)ccc2C)ncc1Br
InChIInChI=1S/C12H12BrN3O2/c1-7-3-4-8(14)5-10(7)18-12-15-6-9(13)11(16-12)17-2/h3-6H,14H2,1-2H3
InChIKeyZLZZBXBREJRLJL-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.93
Rot. Bonds3

About 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline

3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline (PubChem CID 106997973) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline.

Molecular Properties

Compound Name3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline
PubChem CID106997973
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline
SMILESCOc1nc(Oc2cc(N)ccc2C)ncc1Br
InChIInChI=1S/C12H12BrN3O2/c1-7-3-4-8(14)5-10(7)18-12-15-6-9(13)11(16-12)17-2/h3-6H,14H2,1-2H3
InChIKeyZLZZBXBREJRLJL-UHFFFAOYSA-N
XLogP2.93
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline
CID 106997993
2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-5-chloroaniline
CID 106997967
5-bromo-2-(2,4-dibromophenoxy)-4-methoxypyrimidine
CID 106999331
5-bromo-2-(2-chloro-4-methylphenoxy)-4-methoxypyrimidine
CID 106999317
2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-N,4-N-dimethylbenzene-1,4-diamine
CID 106997994
[5-bromo-2-(5-bromo-4-methoxypyrimidin-2-yl)oxyphenyl]methanamine
CID 106999555
4-(5-bromopyrimidin-2-yl)oxy-3-methoxyaniline
CID 63871898
[2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-chlorophenyl]methanamine
CID 106999554
4-bromo-3-(5-bromopyrimidin-2-yl)oxyaniline
CID 103011509
4-methyl-3-(3-methylpyrazin-2-yl)oxyaniline
CID 83065097
5-bromo-2-(3,4-difluorophenoxy)-4-methoxypyrimidine
CID 106999263
4-bromo-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]aniline
CID 103011810

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline?
The IUPAC name of 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline (CID 106997973) is 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline.
What is the SMILES notation for 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline?
The canonical SMILES for 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline is COc1nc(Oc2cc(N)ccc2C)ncc1Br.
What is the InChIKey of 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline?
The InChIKey is ZLZZBXBREJRLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-3-4-8(14)5-10(7)18-12-15-6-9(13)11(16-12)17-2/h3-6H,14H2,1-2H3.
What are the key properties of 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline?
3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline has a molecular weight of 310.15 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline is sourced from PubChem (CID 106997973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).