propan-2-yl 2-({6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoate

• ChemBase ID: 184219
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)OC(C)C)cccc1
• Canonical SMILES: CC(OC(=O)c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1)C
• InChI: InChI=1S/C21H18N4O3/c1-13(2)28-20(27)15-8-4-6-10-17(15)22-18-11-12-25-19(26)14-7-3-5-9-16(14)23-21(25)24-18/h3-13H,1-2H3,(H,22,23,24)
• InChIKey: GYKKIECWUNFAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoate
• IUPAC Traditional name: isopropyl 2-({6-oxopyrimido[2,1-b]quinazolin-2-yl}amino)benzoate

Database IDs

• PubChem SID: 164240129
• PubChem CID: 1778999

CALCULATED PROPERTIES

• Acid pKa: 19.98296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2434
• LogD (pH = 7.4): 4.2434006
• Log P: 4.2434006
• Molar Refractivity: 108.5982 cm^3
• Polarizability: 39.103012 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds