6-amino-5-(2-amino-1-phenylethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 116661
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)N)C(c1ccccc1)CN
• Canonical SMILES: NCC(c1c(N)n(C)c(=O)n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C14H18N4O2/c1-17-12(16)11(13(19)18(2)14(17)20)10(8-15)9-6-4-3-5-7-9/h3-7,10H,8,15-16H2,1-2H3
• InChIKey: QJGADYDDPBQDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-amino-1-phenylethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-amino-1-phenylethyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-amino-5-(2-amino-1-phenylethyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16653079
• PubChem SID: 162101033
• PubChem CID: 45496500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1141937
• LogD (pH = 7.4): -2.2761922
• Log P: -0.11380267
• Molar Refractivity: 85.8096 cm^3
• Polarizability: 29.175228 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.264

Product Information

• Purity: 95+%