2-N-[2-(dimethylamino)ethyl]pyrimidine-2,5-diamine

• ChemBase ID: 268764
• Molecular Formular: C8H15N5
• Molecular Mass: 181.2382
• Monoisotopic Mass: 181.13274551
• SMILES: c1(ncc(cn1)N)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncc(cn1)N)C
• InChI: InChI=1S/C8H15N5/c1-13(2)4-3-10-8-11-5-7(9)6-12-8/h5-6H,3-4,9H2,1-2H3,(H,10,11,12)
• InChIKey: MHPKCVHJGBUUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[2-(dimethylamino)ethyl]pyrimidine-2,5-diamine
• IUPAC Traditional name: 2-N-[2-(dimethylamino)ethyl]pyrimidine-2,5-diamine
• Synonyms: 2-N-[2-(dimethylamino)ethyl]pyrimidine-2,5-diamine

Database IDs

• MDL Number: MFCD14589078
• PubChem SID: 164324674
• PubChem CID: 47003412

CALCULATED PROPERTIES

• Acid pKa: 17.626991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.662146
• LogD (pH = 7.4): -1.9685476
• Log P: -0.60898185
• Molar Refractivity: 55.5816 cm^3
• Polarizability: 19.712872 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%