5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline

C13H12Cl2FN3O — CID 11716663

IUPAC5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline
SMILESCCc1ncnc(-c2c(F)cc(Cl)c(OC)c2N)c1Cl
InChIInChI=1S/C13H12Cl2FN3O/c1-3-8-10(15)12(19-5-18-8)9-7(16)4-6(14)13(20-2)11(9)17/h4-5H,3,17H2,1-2H3
InChIKeyIMZFWDQZBYNTND-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.74
Rot. Bonds3

About 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline

5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline (PubChem CID 11716663) has the molecular formula C13H12Cl2FN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline.

Molecular Properties

Compound Name5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline
PubChem CID11716663
Molecular FormulaC13H12Cl2FN3O
Molecular Weight316.16 g/mol
Exact Mass315.03
IUPAC Name5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline
SMILESCCc1ncnc(-c2c(F)cc(Cl)c(OC)c2N)c1Cl
InChIInChI=1S/C13H12Cl2FN3O/c1-3-8-10(15)12(19-5-18-8)9-7(16)4-6(14)13(20-2)11(9)17/h4-5H,3,17H2,1-2H3
InChIKeyIMZFWDQZBYNTND-UHFFFAOYSA-N
XLogP3.74
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.74
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 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline?
The IUPAC name of 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline (CID 11716663) is 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline.
What is the SMILES notation for 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline?
The canonical SMILES for 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline is CCc1ncnc(-c2c(F)cc(Cl)c(OC)c2N)c1Cl.
What is the InChIKey of 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline?
The InChIKey is IMZFWDQZBYNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O/c1-3-8-10(15)12(19-5-18-8)9-7(16)4-6(14)13(20-2)11(9)17/h4-5H,3,17H2,1-2H3.
What are the key properties of 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline?
5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline has a molecular weight of 316.16 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluoro-6-methoxyaniline is sourced from PubChem (CID 11716663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).