3-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)quinazolin-4-yl]urea

• ChemBase ID: 156052
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: COc1ccccc1NC(=O)Nc1c2ccccc2nc(n1)c1cccnc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1nc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
• InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)quinazolin-4-yl]urea
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-[2-(pyridin-3-yl)quinazolin-4-yl]urea
• Synonyms: N-(2-Methoxyphenyl)-N′-[2-(3-pyridinyl)-4-quinazolinyl]-urea; VUF 5574

Database IDs

• MDL Number: MFCD06691423
• PubChem SID: 162250190; 24278772
• PubChem CID: 4046493

CALCULATED PROPERTIES

• Acid pKa: 10.47501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3157043
• LogD (pH = 7.4): 4.3237977
• Log P: 4.3242593
• Molar Refractivity: 118.8262 cm^3
• Polarizability: 41.725643 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble1.5 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADORA3(140)

Product Information

• Empirical Formula (Hill Notation): C21H17N5O2

DETAILS

Sigma Aldrich - V5888

Biochem/physiol Actions
Potent, selective, and competitive A3 adenosine receptor antagonist.