4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzene-1-sulfonamide dihydrochloride

• ChemBase ID: 133504
• Molecular Formular: C12H18Cl2N6O2S
• Molecular Mass: 381.28132
• Monoisotopic Mass: 380.05890021
• SMILES: CNc1cc(nc(n1)NC)NS(=O)(=O)c1ccc(cc1)N.Cl.Cl
• Canonical SMILES: CNc1nc(NC)nc(c1)NS(=O)(=O)c1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C12H16N6O2S.2ClH/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9;;/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18);2*1H
• InChIKey: QOAXXMSJHQHSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzene-1-sulfonamide dihydrochloride
• IUPAC Traditional name: 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide dihydrochloride
• Synonyms: 4-Amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide dihydrobromide; Ro 04-6790 dihydrochloride

Database IDs

• CAS Number: 202466-68-0
• MDL Number: MFCD11045584
• PubChem SID: 24278570; 162227781
• PubChem CID: 11957681

CALCULATED PROPERTIES

• Acid pKa: 6.6329474
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.6944063
• LogD (pH = 7.4): -0.30484867
• Log P: -0.32161626
• Molar Refractivity: 85.2155 cm^3
• Polarizability: 30.560026 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Pharmacology Properties

• Gene Information: human ... HTR6(3362)

DETAILS

Sigma Aldrich - R140

Biochem/physiol Actions
Selective 5-HT6 serotonin receptor antagonist.
Caution
Photosensitive
Legal Information
Manufactured and sold under license from Hoffman LaRoche.