1-(4-methylpyrimidin-2-yl)-1,4-diazepane hydrochloride

• ChemBase ID: 72271
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: c1(nc(ccn1)C)N1CCCNCC1.Cl
• Canonical SMILES: Cc1ccnc(n1)N1CCNCCC1.Cl
• InChI: InChI=1S/C10H16N4.ClH/c1-9-3-5-12-10(13-9)14-7-2-4-11-6-8-14;/h3,5,11H,2,4,6-8H2,1H3;1H
• InChIKey: LJZSRVVGXRQXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyrimidin-2-yl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-methylpyrimidin-2-yl)-1,4-diazepane hydrochloride
• Synonyms: 1-(4-Methylpyrimidin-2-yl)-1,4-diazepane hydrochloride

Database IDs

• PubChem SID: 162104310
• PubChem CID: 71300038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6817355
• LogD (pH = 7.4): -1.5888174
• Log P: 0.49196687
• Molar Refractivity: 57.3092 cm^3
• Polarizability: 21.445097 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT