3-amino-N-[2-(methylsulfanyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 81248
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: n1(c(nc2ccccc2c1=O)C(=O)NCCSC)N
• Canonical SMILES: CSCCNC(=O)c1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C12H14N4O2S/c1-19-7-6-14-11(17)10-15-9-5-3-2-4-8(9)12(18)16(10)13/h2-5H,6-7,13H2,1H3,(H,14,17)
• InChIKey: OLKUQBDDZIRVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-(methylsulfanyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-amino-N-[2-(methylsulfanyl)ethyl]-4-oxoquinazoline-2-carboxamide
• Synonyms: 3-amino-N-[2-(methylthio)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

Database IDs

• MDL Number: MFCD01566215
• PubChem SID: 162068367
• PubChem CID: 583283

CALCULATED PROPERTIES

• Acid pKa: 14.117292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64559895
• LogD (pH = 7.4): 0.6456607
• Log P: 0.64566153
• Molar Refractivity: 77.5137 cm^3
• Polarizability: 28.074995 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true