4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine

• ChemBase ID: 4906
• Molecular Formular: C21H20ClN5O3
• Molecular Mass: 425.8682
• Monoisotopic Mass: 425.12546721
• SMILES: Clc1ccc2OCOc2c1Nc1ccnc(Nc2cccc(c2)N2CCOCC2)n1
• Canonical SMILES: Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)N1CCOCC1)OCO2
• InChI: InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
• InChIKey: PNEWIQAEGKQNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine
• Synonyms: N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

Database IDs

• PubChem SID: 99443726; 160968338
• PubChem CID: 25011731

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713478
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.1976705
• LogD (pH = 7.4): 4.317861
• Log P: 4.319652
• Molar Refractivity: 114.029 cm^3
• Polarizability: 42.848476 Å^3
• Polar Surface Area: 80.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.19
• LOG S: -4.05
• Solubility (Water): 3.77e-02 g/l

DETAILS

DrugBank - DB07255

Drug information: experimental