3-[2-(dimethylamino)ethyl]-4-imino-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 252921
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(=N)c2c([nH]c1=O)cccc2)CCN(C)C
• Canonical SMILES: CN(CCn1c(=O)[nH]c2c(c1=N)cccc2)C
• InChI: InChI=1S/C12H16N4O/c1-15(2)7-8-16-11(13)9-5-3-4-6-10(9)14-12(16)17/h3-6,13H,7-8H2,1-2H3,(H,14,17)
• InChIKey: NYWKDCQJWDYCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-4-imino-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-4-imino-1H-quinazolin-2-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-4-imino-3,4-dihydroquinazolin-2(1H)-one

Database IDs

• MDL Number: MFCD08517856
• PubChem SID: 164308831
• PubChem CID: 16227508

CALCULATED PROPERTIES

• Acid pKa: 13.873145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5542866
• LogD (pH = 7.4): 0.21616943
• Log P: 1.182863
• Molar Refractivity: 79.1639 cm^3
• Polarizability: 25.22053 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.65

Product Information

• Purity: 95%