6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 67072
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1nc(cc(n1)N1CCOCC1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C8H12N4O/c9-7-5-8(11-6-10-7)12-1-3-13-4-2-12/h5-6H,1-4H2,(H2,9,10,11)
• InChIKey: XQOJWZMBGGYWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 4-Amino-6-morpholinopyrimidine

Database IDs

• CAS Number: 96225-80-8
• MDL Number: MFCD09999228
• PubChem SID: 162032808
• PubChem CID: 13394190

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2130181
• LogD (pH = 7.4): 0.09788467
• Log P: 0.29926798
• Molar Refractivity: 51.5528 cm^3
• Polarizability: 18.173101 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%