3-(2-aminoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 120201
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(=O)n(cnc2c1cccc2)CCN
• Canonical SMILES: NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H11N3O/c11-5-6-13-7-12-9-4-2-1-3-8(9)10(13)14/h1-4,7H,5-6,11H2
• InChIKey: SCDNBWPDMOXOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-aminoethyl)quinazolin-4-one
• Synonyms: 3-(2-aminoethyl)quinazolin-4(3H)-one

Database IDs

• PubChem SID: 162214554
• PubChem CID: 436796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7542922
• LogD (pH = 7.4): -1.4357747
• Log P: 0.15143405
• Molar Refractivity: 55.7459 cm^3
• Polarizability: 20.189413 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true