API & reference standards

Ormetoprim

Ormetoprim is listed in the API and reference-standard collection under CAS 6981-18-6. Its represented structure has formula C14H18N4O2 and a calculated molecular weight of 274.32 g/mol.

2D chemical structure

Chemical identity

Catalog name: Ormetoprim
Common name: Ormetoprim
Chemical name: 5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine
CAS: 6981-18-6
SMILES: COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
InChI: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
InChIKey: KEEYRKYKLYARHO-UHFFFAOYSA-N
Associated API: Ormetoprim

Record ID: A70f7cbf1dca0

Computed properties

C14H18N4O2 Molecular formula

274.324 g/molMolecular weight

274.143 DaMonoisotopic exact mass

96.28 Å²Topological polar surface area

1.5574 Calculated LogP (Wildman–Crippen)

77.9458 cm³/molMolar refractivity (Wildman–Crippen)

6 countHydrogen-bond acceptors

2 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	274.324	36.56
Calculated LogP (Wildman–Crippen)	1.5574	34.49
Topological polar surface area	96.28	69.97
Hydrogen-bond acceptors	6	75.83
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H18N4O2	dimensionless
Molecular weight	274.324	g/mol
Monoisotopic exact mass	274.143	Da
Topological polar surface area	96.28	Å²
Calculated LogP (Wildman–Crippen)	1.5574	dimensionless
Molar refractivity (Wildman–Crippen)	77.9458	cm³/mol
Hydrogen-bond acceptors	6	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	4	count
Heavy atoms	20	count
Heteroatoms	6	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2857	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	117.2944	Å²
Valence electrons	106	count
Radical electrons	0	count
Bertz complexity	628.8112	index
Balaban J	2.3772	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 Ormetoprim

PDE, HBEL and impurity assessment for Ormetoprim

For a substance-specific assessment, request a PDE report for Ormetoprim or explore HBEL derivation for Ormetoprim. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Ormetoprim and qualification of impurities related to Ormetoprim.

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.

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