3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline

C12H12ClN3O — CID 107717861

IUPAC3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline
SMILESCc1cc(Oc2c(N)cccc2Cl)nc(C)n1
InChIInChI=1S/C12H12ClN3O/c1-7-6-11(16-8(2)15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3
InChIKeyUKNMMQYIYBYCMA-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.12
Rot. Bonds2

About 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline

3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline (PubChem CID 107717861) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline
PubChem CID107717861
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline
SMILESCc1cc(Oc2c(N)cccc2Cl)nc(C)n1
InChIInChI=1S/C12H12ClN3O/c1-7-6-11(16-8(2)15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3
InChIKeyUKNMMQYIYBYCMA-UHFFFAOYSA-N
XLogP3.12
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.12
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-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline?
The IUPAC name of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline (CID 107717861) is 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline is Cc1cc(Oc2c(N)cccc2Cl)nc(C)n1.
What is the InChIKey of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline?
The InChIKey is UKNMMQYIYBYCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-7-6-11(16-8(2)15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3.
What are the key properties of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline?
3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline has a molecular weight of 249.70 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 107717861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).