2-(aminomethyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 247576
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c(=O)c2c(nc1CN)cccc2)C
• Canonical SMILES: NCc1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C10H11N3O/c1-13-9(6-11)12-8-5-3-2-4-7(8)10(13)14/h2-5H,6,11H2,1H3
• InChIKey: ZMXRPAIRVUEYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(aminomethyl)-3-methylquinazolin-4-one
• Synonyms: 2-(aminomethyl)-3-methyl-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD01844668
• PubChem SID: 164303486
• PubChem CID: 71683745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.158517
• LogD (pH = 7.4): -0.47379914
• Log P: 0.07298672
• Molar Refractivity: 55.6463 cm^3
• Polarizability: 20.18901 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.401

Product Information

• Purity: 95%