Macitentan Impurity 46

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CAS Number

3974-18-3

Synonyms

4,6-dichloro-5- (4-chlorophenyl) pyrimidine

Molecular Formula

C10H5Cl3N2

Molecular Weight

259.51

API Name

Macitentan

Chemical Information

4,6-Dichloro-5-(4-chlorophenyl)-pyrimidine

CAS Number	3974-18-3
PubChem CID	21979569
IUPAC Name	4,6-dichloro-5-(4-chlorophenyl)pyrimidine
Molecular Formula	C10H5Cl3N2
Molecular Weight	259.5
XLogP	4.4
Topological Polar Surface Area	25.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	197

SMILES

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

InChI

InChI=1S/C10H5Cl3N2/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H

InChIKey

KIYDKTUDEIWLNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3974-18-3

CID: 21979569

Formula: C10H5Cl3N2

MW: 259.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	259.5
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	257.951831
Monoisotopic Mass	257.951831
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	197
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