2-amino-7,7-dimethyl-4-propyl-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 160012
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c12c(c(nc(n1)N)CCC)C(=O)CC(C2)(C)C
• Canonical SMILES: CCCc1nc(N)nc2c1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C13H19N3O/c1-4-5-8-11-9(16-12(14)15-8)6-13(2,3)7-10(11)17/h4-7H2,1-3H3,(H2,14,15,16)
• InChIKey: MNXZQFMWFYKCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-4-propyl-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7,7-dimethyl-4-propyl-6,8-dihydroquinazolin-5-one
• Synonyms: 2-Amino-7,8-dihydro-7,7-dimethyl-4-propyl-5(6H)quinazolinone

Database IDs

• CAS Number: 331966-05-3
• PubChem SID: 162254147
• PubChem CID: 2834688

CALCULATED PROPERTIES

• Acid pKa: 15.762257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9438877
• LogD (pH = 7.4): 1.944918
• Log P: 1.9449313
• Molar Refractivity: 68.0567 cm^3
• Polarizability: 25.499954 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 117-119°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere