2-(morpholin-4-yl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 65883
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: C1CN(CCO1)c1nc2c(c(=O)[nH]1)cc[nH]2
• Canonical SMILES: O=c1[nH]c(nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C10H12N4O2/c15-9-7-1-2-11-8(7)12-10(13-9)14-3-5-16-6-4-14/h1-2H,3-6H2,(H2,11,12,13,15)
• InChIKey: LHATWMRRTPOZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 2-Morpholino-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

Database IDs

• CAS Number: 1227958-71-5
• MDL Number: MFCD22199284
• PubChem SID: 162031622
• PubChem CID: 71299197

CALCULATED PROPERTIES

• Acid pKa: 10.843083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6481617
• LogD (pH = 7.4): -0.019672623
• Log P: -0.012678231
• Molar Refractivity: 59.3446 cm^3
• Polarizability: 21.24119 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%