4-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine

• ChemBase ID: 232916
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CN1CCOCC1
• Canonical SMILES: Clc1nc(CN2CCOCC2)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H16ClN3OS/c1-8-9(2)19-13-11(8)12(14)15-10(16-13)7-17-3-5-18-6-4-17/h3-7H2,1-2H3
• InChIKey: IFNLFJLUYQMTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
• Synonyms: 4-chloro-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD04606926
• PubChem SID: 164288826
• PubChem CID: 2442208

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3900654
• LogD (pH = 7.4): 3.3964126
• Log P: 3.3964942
• Molar Refractivity: 79.1065 cm^3
• Polarizability: 30.244827 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%