5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline

C11H9BrClN3O — CID 155095425

IUPAC5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline
SMILESCc1cc(Oc2ccnc(Cl)n2)c(Br)cc1N
InChIInChI=1S/C11H9BrClN3O/c1-6-4-9(7(12)5-8(6)14)17-10-2-3-15-11(13)16-10/h2-5H,14H2,1H3
InChIKeyHIVYNGYUGGKWTH-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.58
Rot. Bonds2

About 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline

5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline (PubChem CID 155095425) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline
PubChem CID155095425
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline
SMILESCc1cc(Oc2ccnc(Cl)n2)c(Br)cc1N
InChIInChI=1S/C11H9BrClN3O/c1-6-4-9(7(12)5-8(6)14)17-10-2-3-15-11(13)16-10/h2-5H,14H2,1H3
InChIKeyHIVYNGYUGGKWTH-UHFFFAOYSA-N
XLogP3.58
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-methylpyrimidin-4-yl)oxy-5-propan-2-ylaniline
CID 65216802
2-chloro-4-(2-methylphenoxy)pyrimidine
CID 12679948
5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
CID 114048399
2-chloro-4-(2-methyl-5-propan-2-ylphenoxy)pyrimidine
CID 62338137
2-chloro-4-(2-fluoro-5-methylphenoxy)pyrimidine
CID 64854240
4,5-dichloro-2-(2-methylpyrimidin-4-yl)oxyaniline
CID 107500964
4-chloro-2-(2-methylpyrimidin-4-yl)oxyaniline
CID 62770590
4-(2,5-dimethylphenoxy)pyrimidin-2-amine
CID 80864136
4-(2-amino-4-chlorophenoxy)-N,N-dimethylpyrimidin-2-amine
CID 64830084
methyl 4-(4-amino-2-fluoro-5-methylphenoxy)pyrimidine-2-carboxylate
CID 114417468
4-(2-bromo-4-fluorophenoxy)-2-methylpyrimidine
CID 62785834
4-methyl-3-(2-methylpyrimidin-4-yl)oxyaniline
CID 62770055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline?
The IUPAC name of 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline (CID 155095425) is 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline.
What is the SMILES notation for 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline?
The canonical SMILES for 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline is Cc1cc(Oc2ccnc(Cl)n2)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline?
The InChIKey is HIVYNGYUGGKWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c1-6-4-9(7(12)5-8(6)14)17-10-2-3-15-11(13)16-10/h2-5H,14H2,1H3.
What are the key properties of 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline?
5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline has a molecular weight of 314.57 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-chloropyrimidin-4-yl)oxy-2-methylaniline is sourced from PubChem (CID 155095425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).