2-({[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 268441
• Molecular Formular: C17H19N5O2S2
• Molecular Mass: 389.49506
• Monoisotopic Mass: 389.09801687
• SMILES: n1c(scc1CSc1nc(cc(n1)N)N)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)c1scc(n1)CSc1nc(N)cc(n1)N
• InChI: InChI=1S/C17H19N5O2S2/c1-3-24-12-5-4-10(6-13(12)23-2)16-20-11(8-25-16)9-26-17-21-14(18)7-15(19)22-17/h4-8H,3,9H2,1-2H3,(H4,18,19,21,22)
• InChIKey: RCRHRBBNZAVXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-({[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine-4,6-diamine
• Synonyms: 2-({[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine-4,6-diamine

Database IDs

• MDL Number: MFCD13504509
• PubChem SID: 164324351
• PubChem CID: 38570018

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3128914
• LogD (pH = 7.4): 2.606711
• Log P: 3.1074414
• Molar Refractivity: 117.678 cm^3
• Polarizability: 40.2694 Å^3
• Polar Surface Area: 109.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%