4-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine

• ChemBase ID: 232919
• Molecular Formular: C17H16ClN3OS
• Molecular Mass: 345.84644
• Monoisotopic Mass: 345.07026083
• SMILES: c12c(nc(nc1Cl)CN1CCOCC1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(CN2CCOCC2)nc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C17H16ClN3OS/c18-16-15-13(12-4-2-1-3-5-12)11-23-17(15)20-14(19-16)10-21-6-8-22-9-7-21/h1-5,11H,6-10H2
• InChIKey: GUTWGBRZKXGUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
• Synonyms: 4-chloro-2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD03987304
• PubChem SID: 164288829
• PubChem CID: 2393289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8739753
• LogD (pH = 7.4): 3.8801587
• Log P: 3.880238
• Molar Refractivity: 94.1452 cm^3
• Polarizability: 37.6481 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%