3-(2-aminoethyl)-6-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 114334
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1c(=O)n(cnc1c1ccccc1)CCN
• Canonical SMILES: NCCn1cnc(cc1=O)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c13-6-7-15-9-14-11(8-12(15)16)10-4-2-1-3-5-10/h1-5,8-9H,6-7,13H2
• InChIKey: VLZAKENSXHBFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-6-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 3-(2-aminoethyl)-6-phenylpyrimidin-4-one
• Synonyms: 3-(2-aminoethyl)-6-phenylpyrimidin-4(3{H})-one

Database IDs

• MDL Number: MFCD16652726
• PubChem SID: 162101092
• PubChem CID: 33676430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7368505
• LogD (pH = 7.4): -1.4203788
• Log P: 0.16681413
• Molar Refractivity: 63.3888 cm^3
• Polarizability: 23.932547 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.335

Product Information

• Purity: 95+%