chempirical

Pyrimethamine

C12H13ClN4CAS 58-14-0248.71 g/mol

Open in Covalent MOL file
NNHNHH2NCl
Aryl halidePrimary amine

Properties

Molecular formula
C12H13ClN4
Molar mass
248.71 g/mol
Exact mass
248.0829 Da
Melting point
233.5 °C
pKa
7.34 (conjugate acid, 20 °C)
Water solubility
10 mg/L
logP
2.35Crippen estimate
Polar surface area
78.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 133 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
58-14-0
SMILES
CCc1nc(=N)[nH]c(N)c1-c1ccc(Cl)cc1
InChIKey
WKSAUQYGYAYLPV-UHFFFAOYSA-N
InChI
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

29 names · show all
  • 2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl-
  • Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-
  • 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine
  • 4753 R.P.
  • BW 50-63
  • Chloridin
  • Chloridine
  • Darapram
  • Daraprim
  • 2,4-Diamino-5-p-chlorophenyl-6-ethylpyrimidine
  • Malocide
  • Daraprime
  • 5-(4-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine
  • 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine
  • 5-(P-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine
  • Darachlor
  • Malocid
  • Pirimetamin
  • Tindurin
  • Khloridin
  • Malacid
  • Pyrimethamin
  • Pirimecidan
  • Diaminopyritamin
  • Erbaprelina
  • NSC 3061
  • WR 2978
  • RP 4753
  • Tinduring

Work with Pyrimethamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-4-ethylbenzene622-98-033 % similar Irsogladine57381-26-731 % similar 4-Hydroxy-2,5,6-triaminopyrimidine1004-75-731 % similar 4,6-Dichloro-1,3,5-trazin-2-amine933-20-031 % similar 2-Amino-4-(4-chlorophenyl)-5-methylthiazole82632-77-731 % similar Lamotrigine84057-84-130 % similar 2,4-Diamino-6-hydroxymethylpteridine945-24-430 % similar 4-Amino-4'-chlorodiphenyl135-68-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Chrysoidine532-82-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook