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

• ChemBase ID: 55598
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: c1(nc(ccn1)CNCC)C(C)C.Cl.Cl
• Canonical SMILES: CCNCc1ccnc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-4-11-7-9-5-6-12-10(13-9)8(2)3;;/h5-6,8,11H,4,7H2,1-3H3;2*1H
• InChIKey: CDVFBCUQVWSFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071398
• PubChem SID: 162060361
• PubChem CID: 56773646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91128224
• LogD (pH = 7.4): 0.83715796
• Log P: 1.7732738
• Molar Refractivity: 54.0225 cm^3
• Polarizability: 21.039099 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false