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

• ChemBase ID: 179738
• Molecular Formular: C18H12N4O3
• Molecular Mass: 332.31288
• Monoisotopic Mass: 332.09094026
• SMILES: c12n(c(=O)c3c(n2)cccc3)ccc(n1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Nc1ccn2c(n1)nc1c(c2=O)cccc1
• InChI: InChI=1S/C18H12N4O3/c23-16-11-5-1-3-7-13(11)20-18-21-15(9-10-22(16)18)19-14-8-4-2-6-12(14)17(24)25/h1-10H,(H,24,25)(H,19,20,21)
• InChIKey: HOSTXHKWYSIHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoic acid
• IUPAC Traditional name: 2-({6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl}amino)benzoic acid
• Synonyms: Pyrimidant

Database IDs

• CAS Number: 90666-72-1
• PubChem SID: 164235648
• PubChem CID: 821450

CALCULATED PROPERTIES

• Acid pKa: 3.7490296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3726777
• LogD (pH = 7.4): -0.16093163
• Log P: 3.1241233
• Molar Refractivity: 94.6617 cm^3
• Polarizability: 33.346443 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Analgetic; Antiinflammator; Antipyretic

REFERENCES

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