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

• ChemBase ID: 122459
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(=O)n(c(=O)cc(n1C)CN)C
• Canonical SMILES: NCc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C7H11N3O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,4,8H2,1-2H3
• InChIKey: ZLBXQMBOVWXKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216812
• PubChem CID: 12328989

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