4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline

C12H12FN3O — CID 54939493

IUPAC4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline
SMILESCc1cc(Oc2ccc(N)cc2F)nc(C)n1
InChIInChI=1S/C12H12FN3O/c1-7-5-12(16-8(2)15-7)17-11-4-3-9(14)6-10(11)13/h3-6H,14H2,1-2H3
InChIKeyYRGLQAIGQRNKIS-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.61
Rot. Bonds2

About 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline

4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline (PubChem CID 54939493) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline
PubChem CID54939493
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline
SMILESCc1cc(Oc2ccc(N)cc2F)nc(C)n1
InChIInChI=1S/C12H12FN3O/c1-7-5-12(16-8(2)15-7)17-11-4-3-9(14)6-10(11)13/h3-6H,14H2,1-2H3
InChIKeyYRGLQAIGQRNKIS-UHFFFAOYSA-N
XLogP2.61
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.61
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 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline?
The IUPAC name of 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline (CID 54939493) is 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline.
What is the SMILES notation for 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline?
The canonical SMILES for 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline is Cc1cc(Oc2ccc(N)cc2F)nc(C)n1.
What is the InChIKey of 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline?
The InChIKey is YRGLQAIGQRNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-7-5-12(16-8(2)15-7)17-11-4-3-9(14)6-10(11)13/h3-6H,14H2,1-2H3.
What are the key properties of 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline?
4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline has a molecular weight of 233.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline is sourced from PubChem (CID 54939493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).