4-(aminomethyl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 253631
• Molecular Formular: C5H10Cl2N4
• Molecular Mass: 197.0657
• Monoisotopic Mass: 196.0282517
• SMILES: c1(nc(ccn1)CN)N.Cl.Cl
• Canonical SMILES: NCc1ccnc(n1)N.Cl.Cl
• InChI: InChI=1S/C5H8N4.2ClH/c6-3-4-1-2-8-5(7)9-4;;/h1-2H,3,6H2,(H2,7,8,9);2*1H
• InChIKey: LIQOUBYRKTXLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)pyrimidin-2-amine dihydrochloride
• Synonyms: 4-(aminomethyl)pyrimidin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD09373414
• PubChem SID: 164309541
• PubChem CID: 22108059

CALCULATED PROPERTIES

• Acid pKa: 16.488966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6056988
• LogD (pH = 7.4): -2.0157695
• Log P: -0.89316416
• Molar Refractivity: 35.3199 cm^3
• Polarizability: 13.0473385 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.372

Product Information

• Purity: 95%
• Salt Data: 2HCl