[2-(propan-2-yl)pyrimidin-4-yl]methanamine dihydrochloride

• ChemBase ID: 55596
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: c1(nc(ccn1)CN)C(C)C.Cl.Cl
• Canonical SMILES: NCc1ccnc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-6(2)8-10-4-3-7(5-9)11-8;;/h3-4,6H,5,9H2,1-2H3;2*1H
• InChIKey: IQZQYJKFZOKBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071388
• PubChem SID: 162060359
• PubChem CID: 56773644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7150068
• LogD (pH = 7.4): -0.032026656
• Log P: 1.0315889
• Molar Refractivity: 44.4993 cm^3
• Polarizability: 17.350668 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false