3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline

C13H14ClN3O — CID 95928679

IUPAC3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline
SMILESCC(C)c1cc(Oc2cccc(N)c2)nc(Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-8(2)11-7-12(17-13(14)16-11)18-10-5-3-4-9(15)6-10/h3-8H,15H2,1-2H3
InChIKeySUCMCWUMLBMRJW-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.63
Rot. Bonds3

About 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline

3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline (PubChem CID 95928679) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline
PubChem CID95928679
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline
SMILESCC(C)c1cc(Oc2cccc(N)c2)nc(Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-8(2)11-7-12(17-13(14)16-11)18-10-5-3-4-9(15)6-10/h3-8H,15H2,1-2H3
InChIKeySUCMCWUMLBMRJW-UHFFFAOYSA-N
XLogP3.63
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-2-pyridinyl)oxy]aniline
CID 43364009
3-(6-chloropyrimidin-4-yl)oxyaniline
CID 95928501
3-[(4-propan-2-ylpyrimidin-2-yl)methoxy]aniline
CID 82478145
3-(2-chloro-5-ethyl-6-methylpyrimidin-4-yl)oxyaniline
CID 95928611
3-[(6-ethoxy-2-pyridinyl)oxy]aniline
CID 63591311
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
4-chloro-6-(3-chlorophenoxy)-2-propan-2-ylpyrimidine
CID 80948656
3-(4-methoxypyrimidin-2-yl)oxyaniline
CID 16772312
3-(6-methoxypyrimidin-4-yl)oxyaniline
CID 66319653
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
6-[3-(dimethylamino)phenoxy]-2-propan-2-ylpyrimidin-4-amine
CID 80962777

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline?
The IUPAC name of 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline (CID 95928679) is 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline is CC(C)c1cc(Oc2cccc(N)c2)nc(Cl)n1.
What is the InChIKey of 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline?
The InChIKey is SUCMCWUMLBMRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8(2)11-7-12(17-13(14)16-11)18-10-5-3-4-9(15)6-10/h3-8H,15H2,1-2H3.
What are the key properties of 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline?
3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline has a molecular weight of 263.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-propan-2-ylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 95928679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).