methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amine dihydrochloride

• ChemBase ID: 55597
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1(nc(ccn1)CNC)C(C)C.Cl.Cl
• Canonical SMILES: CNCc1ccnc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-7(2)9-11-5-4-8(12-9)6-10-3;;/h4-5,7,10H,6H2,1-3H3;2*1H
• InChIKey: VLZUIPASPSUGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amine dihydrochloride
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl](methyl)amine dihydrochloride
• Synonyms: [(2-Isopropylpyrimidin-4-yl)methyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD18071389
• PubChem SID: 162060360
• PubChem CID: 56773645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.196553
• LogD (pH = 7.4): 0.55711645
• Log P: 1.4234898
• Molar Refractivity: 49.2739 cm^3
• Polarizability: 19.194622 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false