4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine

• ChemBase ID: 280155
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c1(nc2c(cn1)CNCC2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc2c(n1)CCNC2
• InChI: InChI=1S/C11H16N4O/c1-2-12-7-9-8-13-11(14-10(1)9)15-3-5-16-6-4-15/h8,12H,1-7H2
• InChIKey: IKFDQOISQDWDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine
• Synonyms: 2-morpholin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Database IDs

• CAS Number: 929973-62-6
• MDL Number: MFCD09040781
• PubChem SID: 180665686
• PubChem CID: 16228818

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6122878
• LogD (pH = 7.4): -0.9665844
• Log P: 0.24612564
• Molar Refractivity: 62.1512 cm^3
• Polarizability: 23.258886 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.662

Product Information

• Purity: 95%