Macitentan Impurity 40

CAT: 1299-RM-M010340-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010340-04Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1803092-45-6

Synonyms

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

Molecular Formula

C16H11Br2FN4O2

Molecular Weight

470.1

Target Alternative Name

Macitentan

Product Name Synonym

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

Chemical Information

5-(4-Bromophenyl)-4-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-6-fluoropyrimidine

CAS Number	1803092-45-6
PubChem CID	118305253
IUPAC Name	5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-fluoropyrimidine
Molecular Formula	C16H11Br2FN4O2
Molecular Weight	470.09
XLogP	4.2
Topological Polar Surface Area	70
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	396

SMILES

C1=CC(=CC=C1C2=C(N=CN=C2F)OCCOC3=NC=C(C=N3)Br)Br

InChI

InChI=1S/C16H11Br2FN4O2/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

InChIKey

VTBJAACRWDJARI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1803092-45-6

CID: 118305253

Formula: C16H11Br2FN4O2

MW: 470.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	470.09
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	469.92123
Monoisotopic Mass	467.92328
Topological Polar Surface Area	70 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	396
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