1-(2-aminoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 28174
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(=O)n(c(cc(n1)C)C)CCN
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCN
• InChI: InChI=1S/C8H13N3O/c1-6-5-7(2)11(4-3-9)8(12)10-6/h5H,3-4,9H2,1-2H3
• InChIKey: IDKKEJGBRLXUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-aminoethyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-(2-Aminoethyl)-4,6-dimethylpyrimidin-2(1H)-one

Database IDs

• CAS Number: 889945-01-1
• MDL Number: MFCD06013740
• PubChem SID: 160991481
• PubChem CID: 1511764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6650603
• LogD (pH = 7.4): -2.3483832
• Log P: -0.7615664
• Molar Refractivity: 48.2209 cm^3
• Polarizability: 17.96136 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false