Macitentan Impurity 61

CAT: 1299-RM-M010361-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010361-02Size:25 mg

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CAS Number

3974-16-1

Synonyms

4,6-dichloro-5-phenylpyrimidine

Molecular Formula

C10H6Cl2N2

Molecular Weight

225.07

Target Alternative Name

Macitentan

Product Name Synonym

4,6-dichloro-5-phenylpyrimidine

Chemical Information

4,6-Dichloro-5-phenylpyrimidine

CAS Number	3974-16-1
PubChem CID	4737478
IUPAC Name	4,6-dichloro-5-phenylpyrimidine
Molecular Formula	C10H6Cl2N2
Molecular Weight	225.07
XLogP	3.8
Topological Polar Surface Area	25.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	173

SMILES

C1=CC=C(C=C1)C2=C(N=CN=C2Cl)Cl

InChI

InChI=1S/C10H6Cl2N2/c11-9-8(10(12)14-6-13-9)7-4-2-1-3-5-7/h1-6H

InChIKey

NYEOKRVTIYIBGF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3974-16-1

CID: 4737478

Formula: C10H6Cl2N2

MW: 225.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.07
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	223.9908036
Monoisotopic Mass	223.9908036
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	173
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