Pharmaceutical impurity

Macitentan Impurity 27

Macitentan Impurity 27 is listed in the pharmaceutical impurity collection under CAS 32779-36-5. Its represented structure has formula C4H2BrClN2 and a calculated molecular weight of 193.43 g/mol.

2D chemical structure

Chemical identity

Catalog name: Macitentan Impurity 27
Common name: Macitentan Impurity 27
Chemical name: 5-bromo-2-chloropyrimidine
CAS: 32779-36-5
SMILES: Clc1ncc(Br)cn1
InChI: InChI=1S/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H
InChIKey: XPGIBDJXEVAVTO-UHFFFAOYSA-N
Associated API: Macitentan

Record ID: A69dee009a5b3

Computed properties

C4H2BrClN2 Molecular formula

193.431 g/molMolecular weight

191.909 DaMonoisotopic exact mass

25.78 Å²Topological polar surface area

1.8925 Calculated LogP (Wildman–Crippen)

34.742 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	193.431	15.89
Calculated LogP (Wildman–Crippen)	1.8925	40.59
Topological polar surface area	25.78	9.48
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C4H2BrClN2	dimensionless
Molecular weight	193.431	g/mol
Monoisotopic exact mass	191.909	Da
Topological polar surface area	25.78	Å²
Calculated LogP (Wildman–Crippen)	1.8925	dimensionless
Molar refractivity (Wildman–Crippen)	34.742	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	0	count
Heavy atoms	8	count
Heteroatoms	4	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	60.0415	Å²
Valence electrons	42	count
Radical electrons	0	count
Bertz complexity	152.8981	index
Balaban J	3.0325	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Macitentan Impurity 27

Qualification and safety assessment of Macitentan Impurity 27

Explore toxicological qualification of Macitentan Impurity 27 and ICH M7 mutagenic impurity assessment of Macitentan Impurity 27 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Macitentan Impurity 27 and acceptable intake and limit justification for Macitentan Impurity 27. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Macitentan Impurity 27

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