N-ethyl-1,2-dimethyl-6-(methylimino)-N-phenyl-1,6-dihydropyrimidin-4-amine hydrate hydrochloride

• ChemBase ID: 154592
• Molecular Formular: C15H23ClN4O
• Molecular Mass: 310.82232
• Monoisotopic Mass: 310.15603906
• SMILES: CCN(c1ccccc1)c1c/c(=N\C)/n(c(n1)C)C.O.Cl
• Canonical SMILES: CCN(c1c/c(=N\C)/n(c(n1)C)C)c1ccccc1.O.Cl
• InChI: InChI=1S/C15H20N4.ClH.H2O/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15;;/h6-11H,5H2,1-4H3;1H;1H2
• InChIKey: NCEDDDWQLCMZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,2-dimethyl-6-(methylimino)-N-phenyl-1,6-dihydropyrimidin-4-amine hydrate hydrochloride
• IUPAC Traditional name: N-ethyl-1,2-dimethyl-6-(methylimino)-N-phenylpyrimidin-4-amine hydrate hydrochloride
• Synonyms: 4-(N-Ethyl-N-phenylamino)-1,2 dimethyl-6-(methylamino) pyrimidinium chloride; ICI-D7288; N-Ethyl-1,6-dihydro-1,2-dimethyl-6-(methylimino)-N-phenyl-4-pyrimidinamine hydrochloride; ZD 7288; ZD7288 hydrate

Database IDs

• MDL Number: MFCD16879001
• PubChem SID: 162248730
• PubChem CID: 71311906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6006849
• LogD (pH = 7.4): 2.1160257
• Log P: 2.6626868
• Molar Refractivity: 89.8506 cm^3
• Polarizability: 29.667173 Å^3
• Polar Surface Area: 31.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H20N4 · HCl · xH2O

DETAILS

Sigma Aldrich - Z3777

Biochem/physiol Actions
Selective blocker of cation channel Ih; If blocker and sino-atrial node function modulator, blocks hyperpolarization-activated and cyclic nucleotide-gated (HCN) channels.