N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase ID: 240872
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1c(NC(CN2CCOCC2)C)ccnc1
• Canonical SMILES: CC(Nc1ccncn1)CN1CCOCC1
• InChI: InChI=1S/C11H18N4O/c1-10(8-15-4-6-16-7-5-15)14-11-2-3-12-9-13-11/h2-3,9-10H,4-8H2,1H3,(H,12,13,14)
• InChIKey: HLMJQEYCZWIUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine
• Synonyms: N-[1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD14680894
• PubChem SID: 164296782
• PubChem CID: 61504371

CALCULATED PROPERTIES

• Acid pKa: 19.100494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9381627
• LogD (pH = 7.4): 0.26129773
• Log P: 0.3336902
• Molar Refractivity: 64.742 cm^3
• Polarizability: 24.058916 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%