5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 4487
• Molecular Formular: C21H15ClN6O2S
• Molecular Mass: 450.9008
• Monoisotopic Mass: 450.06657243
• SMILES: COc1ccccc1n1c(=O)c2c(Cl)cccc2nc1CSc1c2nc[nH]c2ncn1
• Canonical SMILES: COc1ccccc1n1c(CSc2ncnc3c2nc[nH]3)nc2c(c1=O)c(Cl)ccc2
• InChI: InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
• InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4-one
• Synonyms: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE

Database IDs

• PubChem SID: 160967919; 99443302
• PubChem CID: 6852165

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9133835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3945866
• LogD (pH = 7.4): 3.4157827
• Log P: 3.417574
• Molar Refractivity: 121.5785 cm^3
• Polarizability: 45.567734 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.85
• Solubility (Water): 6.41e-03 g/l

DETAILS

DrugBank - DB06831

Drug information: experimental