2-[(butylamino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 255962
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCCCC
• Canonical SMILES: CCCCNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C13H17N3O/c1-2-3-8-14-9-12-15-11-7-5-4-6-10(11)13(17)16-12/h4-7,14H,2-3,8-9H2,1H3,(H,15,16,17)
• InChIKey: HQSGFHJVZVPXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butylamino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(butylamino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-[(butylamino)methyl]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06347924
• PubChem SID: 164311872
• PubChem CID: 2090938

CALCULATED PROPERTIES

• Acid pKa: 9.715762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82845485
• LogD (pH = 7.4): 0.8941617
• Log P: 1.4582523
• Molar Refractivity: 69.3978 cm^3
• Polarizability: 25.711554 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%