Macitentan Impurity 48

CAT: 1299-RM-M010348-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010348-03Size:50 mg

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

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CAS Number

2211054-17-8

Synonyms

5- (4-bromophenyl) -6- (vinyloxy) pyrimidin-4-amine

Molecular Formula

C12H10BrN3O

Molecular Weight

292.14

Target Alternative Name

Macitentan

Product Name Synonym

5- (4-bromophenyl) -6- (vinyloxy) pyrimidin-4-amine

Chemical Information

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

CAS Number	2211054-17-8
PubChem CID	132276185
IUPAC Name	5-(4-bromophenyl)-6-ethenoxypyrimidin-4-amine
Molecular Formula	C12H10BrN3O
Molecular Weight	292.13
XLogP	3
Topological Polar Surface Area	61
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	256

SMILES

C=COC1=NC=NC(=C1C2=CC=C(C=C2)Br)N

InChI

InChI=1S/C12H10BrN3O/c1-2-17-12-10(11(14)15-7-16-12)8-3-5-9(13)6-4-8/h2-7H,1H2,(H2,14,15,16)

InChIKey

QMXBUHLFEFKWCX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2211054-17-8

CID: 132276185

Formula: C12H10BrN3O

MW: 292.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.13
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	291.00072
Monoisotopic Mass	291.00072
Topological Polar Surface Area	61 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	256
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