3-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide

• ChemBase ID: 122376
• Molecular Formular: C10H16N4O3
• Molecular Mass: 240.25904
• Monoisotopic Mass: 240.12224039
• SMILES: c1(=O)n(c(=O)cc(n1C)CNC(=O)CCN)C
• Canonical SMILES: NCCC(=O)NCc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C10H16N4O3/c1-13-7(6-12-8(15)3-4-11)5-9(16)14(2)10(13)17/h5H,3-4,6,11H2,1-2H3,(H,12,15)
• InChIKey: WQHODNVDZAWSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-amino-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide
• Synonyms: 3-amino-N-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)propanamide

Database IDs

• PubChem SID: 162216729
• PubChem CID: 16394897

CALCULATED PROPERTIES

• Acid pKa: 15.40741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.162031
• LogD (pH = 7.4): -3.939477
• Log P: -2.2279284
• Molar Refractivity: 62.2859 cm^3
• Polarizability: 23.421879 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true