Macitentan Impurity 10

CAT: 1299-RM-M010310-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010310-03Size:50 mg

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CAS Number

2365406-85-3

Synonyms

5- (p-Bromophenyl) -6- (propylaminosulfonylamino) -4-pyrimidinol

Molecular Formula

C13H15BrN4O3S

Molecular Weight

387.25

Target Alternative Name

Macitentan

Product Name Synonym

5- (p-Bromophenyl) -6- (propylaminosulfonylamino) -4-pyrimidinol

Chemical Information

CID 137157140

CAS Number	2365406-85-3
PubChem CID	137157140
IUPAC Name	5-(4-bromophenyl)-4-(propylsulfamoylamino)-1H-pyrimidin-6-one
Molecular Formula	C13H15BrN4O3S
Molecular Weight	387.25
XLogP	1.4
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	575

SMILES

CCCNS(=O)(=O)NC1=C(C(=O)NC=N1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C13H15BrN4O3S/c1-2-7-17-22(20,21)18-12-11(13(19)16-8-15-12)9-3-5-10(14)6-4-9/h3-6,8,17H,2,7H2,1H3,(H2,15,16,18,19)

InChIKey

ULDLQFSOWJYBCO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2365406-85-3

CID: 137157140

Formula: C13H15BrN4O3S

MW: 387.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.25
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	386.00482
Monoisotopic Mass	386.00482
Topological Polar Surface Area	108 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	575
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