6-amino-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60981
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCCC1
• Canonical SMILES: Nc1nc([nH]c(=O)c1)N1CCCC1
• InChI: InChI=1S/C8H12N4O/c9-6-5-7(13)11-8(10-6)12-3-1-2-4-12/h5H,1-4H2,(H3,9,10,11,13)
• InChIKey: PFAFDRCRQHPCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(pyrrolidin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-pyrrolidin-1-ylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06754860
• PubChem SID: 162026722
• PubChem CID: 13552350

CALCULATED PROPERTIES

• Acid pKa: 11.271904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75389177
• LogD (pH = 7.4): -0.34997684
• Log P: -0.34127924
• Molar Refractivity: 58.6948 cm^3
• Polarizability: 18.016268 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false