3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

• ChemBase ID: 4879
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: N(c1cc(ccc1OC)Cl)C(=O)Nc1nc(cnc1)O[C@H](CN(C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
• InChIKey: GIAYFZLMPSVQDV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
• IUPAC Traditional name: 3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
• Synonyms: 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA

Database IDs

• PubChem SID: 99443699; 160968311
• PubChem CID: 23657800

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.307004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48148304
• LogD (pH = 7.4): 1.198589
• Log P: 2.4031808
• Molar Refractivity: 102.5351 cm^3
• Polarizability: 38.1512 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -4.36
• Solubility (Water): 1.66e-02 g/l

DETAILS

DrugBank - DB07228

Drug information: experimental