2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride

• ChemBase ID: 243852
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: N1=C(NC(=O)C(C1=O)C)CCN.Cl.Cl
• Canonical SMILES: NCCC1=NC(=O)C(C(=O)N1)C.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-4-6(11)9-5(2-3-8)10-7(4)12;;/h4H,2-3,8H2,1H3,(H,9,10,11,12);2*1H
• InChIKey: RYDNPCAZOYQWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-5-methyl-1,5-dihydropyrimidine-4,6-dione dihydrochloride
• Synonyms: 2-(2-aminoethyl)-5-methyl-1,4,5,6-tetrahydropyrimidine-4,6-dione dihydrochloride

Database IDs

• MDL Number: MFCD22628392
• PubChem SID: 164299762
• PubChem CID: 71757360

CALCULATED PROPERTIES

• Acid pKa: 7.314378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3577313
• LogD (pH = 7.4): -3.2169328
• Log P: -3.052225
• Molar Refractivity: 41.7888 cm^3
• Polarizability: 16.491697 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.814

Product Information

• Purity: 95%