6-(aminomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase ID: 122477
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: c1(=O)n(c(=O)cc(n1C)CN)C.Cl
• Canonical SMILES: NCc1cc(=O)n(c(=O)n1C)C.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-9-5(4-8)3-6(11)10(2)7(9)12;/h3H,4,8H2,1-2H3;1H
• InChIKey: OWCPGTUUTYWHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-1,3-dimethylpyrimidine-2,4-dione hydrochloride
• Synonyms: 6-(aminomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride; 6-(aminomethyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione hydrochloride

Database IDs

• MDL Number: MFCD09798788
• PubChem SID: 162216830
• PubChem CID: 12328990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1030746
• LogD (pH = 7.4): -2.5385942
• Log P: -1.3596579
• Molar Refractivity: 44.783 cm^3
• Polarizability: 16.649601 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -1.592

Product Information

• Purity: 95%
• Salt Data: HCl