2-amino-3-(oxolan-2-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221949
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(nc2c(c1=O)cccc2)N)CC1OCCC1
• Canonical SMILES: Nc1nc2ccccc2c(=O)n1CC1CCCO1
• InChI: InChI=1S/C13H15N3O2/c14-13-15-11-6-2-1-5-10(11)12(17)16(13)8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15)
• InChIKey: SEZMCAGTLCFNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxolan-2-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-amino-3-(oxolan-2-ylmethyl)quinazolin-4-one

Database IDs

• PubChem SID: 164277859
• PubChem CID: 16645724

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75867724
• LogD (pH = 7.4): 1.1314825
• Log P: 1.1393267
• Molar Refractivity: 69.3401 cm^3
• Polarizability: 25.306372 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds