methyl 2-{[(2Z)-3-bromo-6-oxo-2H,6H,11H-pyrimido[2,1-b]quinazolin-2-ylidene]amino}benzoate hydrochloride

• ChemBase ID: 186811
• Molecular Formular: C19H14BrClN4O3
• Molecular Mass: 461.69646
• Monoisotopic Mass: 459.99378001
• SMILES: n12c(n/c(=N\c3c(C(=O)OC)cccc3)/c(c2)Br)[nH]c2c(c1=O)cccc2.Cl
• Canonical SMILES: COC(=O)c1ccccc1/N=c/1\nc2[nH]c3ccccc3c(=O)n2cc1Br.Cl
• InChI: InChI=1S/C19H13BrN4O3.ClH/c1-27-18(26)12-7-3-5-9-15(12)21-16-13(20)10-24-17(25)11-6-2-4-8-14(11)22-19(24)23-16;/h2-10H,1H3,(H,21,22,23);1H
• InChIKey: UOFSVTOEXNQRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-3-bromo-6-oxo-2H,6H,11H-pyrimido[2,1-b]quinazolin-2-ylidene]amino}benzoate hydrochloride
• IUPAC Traditional name: methyl 2-{[(2Z)-3-bromo-6-oxo-11H-pyrimido[2,1-b]quinazolin-2-ylidene]amino}benzoate hydrochloride

Database IDs

• PubChem SID: 164242721
• PubChem CID: 52993488

CALCULATED PROPERTIES

• Acid pKa: 19.988594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5223804
• LogD (pH = 7.4): 4.523069
• Log P: 4.523078
• Molar Refractivity: 107.0401 cm^3
• Polarizability: 38.1977 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds