Macitentan Impurity 46

CAT: 1299-RM-M010346-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010346-03Size:50 mg

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CAS Number

2211057-81-5

Synonyms

5- (4-bromophenyl) -6-chloropyrimidin-4-amine

Molecular Formula

C10H7BrClN3

Molecular Weight

284.54

Target Alternative Name

Macitentan

Product Name Synonym

5- (4-bromophenyl) -6-chloropyrimidin-4-amine

Chemical Information

5-(4-Bromophenyl)-6-chloropyrimidin-4-amine

CAS Number	2211057-81-5
PubChem CID	87551437
IUPAC Name	5-(4-bromophenyl)-6-chloropyrimidin-4-amine
Molecular Formula	C10H7BrClN3
Molecular Weight	284.54
XLogP	3.1
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	209

SMILES

C1=CC(=CC=C1C2=C(N=CN=C2Cl)N)Br

InChI

InChI=1S/C10H7BrClN3/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H,(H2,13,14,15)

InChIKey

YVLKRTSOTYYZCX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2211057-81-5

CID: 87551437

Formula: C10H7BrClN3

MW: 284.54

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.54
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	282.95119
Monoisotopic Mass	282.95119
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	209
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes