4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline

C11H9Cl2N3O — CID 107500964

IUPAC4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline
SMILESCc1nccc(Oc2cc(Cl)c(Cl)cc2N)n1
InChIInChI=1S/C11H9Cl2N3O/c1-6-15-3-2-11(16-6)17-10-5-8(13)7(12)4-9(10)14/h2-5H,14H2,1H3
InChIKeyMTEMNCWUOBCQKU-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.47
Rot. Bonds2

About 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline

4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline (PubChem CID 107500964) has the molecular formula C11H9Cl2N3O and a molecular weight of 270.12 g/mol. Its IUPAC name is 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline
PubChem CID107500964
Molecular FormulaC11H9Cl2N3O
Molecular Weight270.12 g/mol
Exact Mass269.01
IUPAC Name4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline
SMILESCc1nccc(Oc2cc(Cl)c(Cl)cc2N)n1
InChIInChI=1S/C11H9Cl2N3O/c1-6-15-3-2-11(16-6)17-10-5-8(13)7(12)4-9(10)14/h2-5H,14H2,1H3
InChIKeyMTEMNCWUOBCQKU-UHFFFAOYSA-N
XLogP3.47
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.47
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 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline?
The IUPAC name of 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline (CID 107500964) is 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline is Cc1nccc(Oc2cc(Cl)c(Cl)cc2N)n1.
What is the InChIKey of 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline?
The InChIKey is MTEMNCWUOBCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O/c1-6-15-3-2-11(16-6)17-10-5-8(13)7(12)4-9(10)14/h2-5H,14H2,1H3.
What are the key properties of 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline?
4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline has a molecular weight of 270.12 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 107500964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).