Macitentan Impurity 11

CAT: 1299-RM-M010311-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010311-02Size:25 mg

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CAS Number

1433875-21-8

Synonyms

5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-amine

Molecular Formula

C16H13Br2N5O2

Molecular Weight

467.11

Target Alternative Name

Macitentan

Product Name Synonym

5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-amine

Chemical Information

5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinamine

CAS Number	1433875-21-8
PubChem CID	67041378
IUPAC Name	5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
Molecular Formula	C16H13Br2N5O2
Molecular Weight	467.1
XLogP	3.4
Topological Polar Surface Area	96
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	393

SMILES

C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)N)Br

InChI

InChI=1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23)

InChIKey

LFEPQTGGEXKQEY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1433875-21-8

CID: 67041378

Formula: C16H13Br2N5O2

MW: 467.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	467.1
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	466.94155
Monoisotopic Mass	464.94360
Topological Polar Surface Area	96 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	393
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