3-ethyl-6,7-dimethyl-4-methylidene-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 60943
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(=O)n(c(=C)c2c([nH]1)cc(c(c2)C)C)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=C)cc(c(c2)C)C
• InChI: InChI=1S/C13H16N2O/c1-5-15-10(4)11-6-8(2)9(3)7-12(11)14-13(15)16/h6-7H,4-5H2,1-3H3,(H,14,16)
• InChIKey: XDIWHTGSDIVCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6,7-dimethyl-4-methylidene-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3-ethyl-6,7-dimethyl-4-methylidene-1H-quinazolin-2-one
• Synonyms: 3-Ethyl-6,7-dimethyl-4-methylene-3,4-dihydroquinazolin-2(1H)-one

Database IDs

• MDL Number: MFCD16885754
• PubChem SID: 162026684
• PubChem CID: 47000814

CALCULATED PROPERTIES

• Acid pKa: 14.520678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6798465
• LogD (pH = 7.4): 2.6798465
• Log P: 2.6798465
• Molar Refractivity: 67.5394 cm^3
• Polarizability: 24.4949 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false