4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 67613
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(nc(ccn1)N1CCOCC1)N
• Canonical SMILES: Nc1nccc(n1)N1CCOCC1
• InChI: InChI=1S/C8H12N4O/c9-8-10-2-1-7(11-8)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10,11)
• InChIKey: UMUSFEOPXQLLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-morpholin-4-yl-pyrimidine

Database IDs

• CAS Number: 861031-56-3
• MDL Number: MFCD11520888
• PubChem SID: 162033348
• PubChem CID: 459824

CALCULATED PROPERTIES

• Acid pKa: 16.824701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9206496
• LogD (pH = 7.4): 0.151813
• Log P: 0.38359645
• Molar Refractivity: 51.1853 cm^3
• Polarizability: 18.177015 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+%; 97%